SDF/Mol File of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one (C13H20O)
Identification of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one Chemical Compound
| Chemical Formula | C13H20O |
|---|---|
| Molecular Weight | 192.2973 g/mol |
| IUPAC Name | (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one |
| SMILES String | CC1CCC(=O)C2(C)C(C)C=CCC12 |
| InChI | InChI=1S/C13H20O/c1-9-7-8-12(14)13(3)10(2)5-4-6-11(9)13/h4-5,9-11H,6-8H2,1-3H3/t9-,10-,11-,13+/m1/s1 |
| InChIKey | HTEHXZIFYPENTQ-UZWSLXQKSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one 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 (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one 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.
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Additional Information for Identifying (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one Molecule
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Chemical structure of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one is available in chemical structure page of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one
The molecular weight of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one is available in molecular weight page of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one
The chemical formula of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one is given in chemical formula page of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one is:
InChI=1S/C13H20O/c1-9-7-8-12(14)13(3)10(2)5-4-6-11(9)13/h4-5,9-11H,6-8H2,1-3H3/t9-,10-,11-,13+/m1/s1
It can provide a standard way to encode the molecular information of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one 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 (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one is:
InChIKey=HTEHXZIFYPENTQ-UZWSLXQKSA-N
The InChIKey may allow easier web searches for (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one, but it needs to be linked to the full InChI to get back to the original structure of the (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one
The (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one including the registry numbers are listed below, if available:
None available.
(4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one Identification Summary Frequently Asked Questions (FAQs)
| What’s the (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one formula? |
|---|
| C13H20O |
| How many atoms and what elements are included in the (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one molecule? |
| 34 atom(s) - 20 Hydrogen atom(s), 13 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one structure? |
| 35 bond(s) - 15 non-H bond(s), 2 multiple bond(s), 2 double bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), and 1 ketone(s) (aliphatic) |
| What’s the (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one’s molar mass? |
| 192.2973 g/mol |
| What’s the SMILES structure of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one? |
| CC1CCC(=O)C2(C)C(C)C=CCC12 |
| What’s the InChI code of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one? |
| InChI=1S/C13H20O/c1-9-7-8-12(14)13(3)10(2)5-4-6-11(9)13/h4-5,9-11H,6-8H2,1-3H3/t9-,10-,11-,13+/m1/s1 |
| What’s the InChIKey format of (4R,4aR,8R,8aS)-4,8,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-one? |
| HTEHXZIFYPENTQ-UZWSLXQKSA-N |
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