SDF/Mol File of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate (C17H28O3)
Identification of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate Chemical Compound
![2D chemical structure image of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate](http://static.molinstincts.com/compound_common/1R-2S-5R-6S-8R-12R-1-5-9-9-tetramethyl-10-oxatricyclo-6-2-2-0-2-6-2D-structure-CT1000000325.png)
| Chemical Formula | C17H28O3 |
|---|---|
| Molecular Weight | 280.40242 g/mol |
| IUPAC Name | (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate |
| SMILES String | CC1CCC2C1CC3C(CC2(C)OC3(C)C)OC(C)=O |
| InChI | InChI=1S/C17H28O3/c1-10-6-7-13-12(10)8-14-15(19-11(2)18)9-17(13,5)20-16(14,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12+,13+,14-,15-,17-/m1/s1 |
| InChIKey | CGBOQYJQRLRGIE-CKFRJKMOSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
![3D chemical structure image of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate](http://static.molinstincts.com/compound_3d/1R-2S-5R-6S-8R-12R-1-5-9-9-tetramethyl-10-oxatricyclo-6-2-2-0-2-6-3D-structure-CT1000000325.png)
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate Molecule
-
Chemical structure of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate is available in chemical structure page of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate
The molecular weight of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate is available in molecular weight page of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate
The chemical formula of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate is given in chemical formula page of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate is:
InChI=1S/C17H28O3/c1-10-6-7-13-12(10)8-14-15(19-11(2)18)9-17(13,5)20-16(14,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12+,13+,14-,15-,17-/m1/s1
It can provide a standard way to encode the molecular information of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate is:
InChIKey=CGBOQYJQRLRGIE-CKFRJKMOSA-N
The InChIKey may allow easier web searches for (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate, but it needs to be linked to the full InChI to get back to the original structure of the (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate
The (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate including the registry numbers are listed below, if available:
None available.
(1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate Identification Summary Frequently Asked Questions (FAQs)
| What’s the (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate formula? |
|---|
| C17H28O3 |
| How many atoms and what elements are included in the (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate molecule? |
| 48 atom(s) - 28 Hydrogen atom(s), 17 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate structure? |
| 50 bond(s) - 22 non-H bond(s), 1 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 2 seven-membered ring(s), 2 ten-membered ring(s), 1 ester(s) (aliphatic), and 1 ether(s) (aliphatic) |
| What’s the (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate’s molar mass? |
| 280.40242 g/mol |
| What’s the SMILES structure of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate? |
| CC1CCC2C1CC3C(CC2(C)OC3(C)C)OC(C)=O |
| What’s the InChI code of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate? |
| InChI=1S/C17H28O3/c1-10-6-7-13-12(10)8-14-15(19-11(2)18)9-17(13,5)20-16(14,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12+,13+,14-,15-,17-/m1/s1 |
| What’s the InChIKey format of (1R,2S,5R,6S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-12-yl acetate? |
| CGBOQYJQRLRGIE-CKFRJKMOSA-N |
36
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).