SDF/Mol File of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol (C16H20O2S2)
Identification of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol Chemical Compound
![2D chemical structure image of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol](http://static.molinstincts.com/compound_common/1S-9R-5-2-methyl-1-3-dithiolan-2-yl-8-oxatricyclo-7-4-0-0-2-7-trideca-2D-structure-CT1000001481.png)
| Chemical Formula | C16H20O2S2 |
|---|---|
| Molecular Weight | 308.4588 g/mol |
| IUPAC Name | (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol |
| SMILES String | CC1(SCCS1)c4cc(O)c3C2CCCCC2Oc3c4 |
| InChI | InChI=1S/C16H20O2S2/c1-16(19-6-7-20-16)10-8-12(17)15-11-4-2-3-5-13(11)18-14(15)9-10/h8-9,11,13,17H,2-7H2,1H3/t11-,13-/m1/s1 |
| InChIKey | YOENXHCCKWLYKJ-DGCLKSJQSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol 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 (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol 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 (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol](http://static.molinstincts.com/compound_3d/1S-9R-5-2-methyl-1-3-dithiolan-2-yl-8-oxatricyclo-7-4-0-0-2-7-trideca-3D-structure-CT1000001481.png)
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Additional Information for Identifying (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol Molecule
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Chemical structure of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol is available in chemical structure page of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol, 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 (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol
The molecular weight of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol is available in molecular weight page of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol, 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 (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol
The chemical formula of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol is given in chemical formula page of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol, 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 (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol is:
InChI=1S/C16H20O2S2/c1-16(19-6-7-20-16)10-8-12(17)15-11-4-2-3-5-13(11)18-14(15)9-10/h8-9,11,13,17H,2-7H2,1H3/t11-,13-/m1/s1
It can provide a standard way to encode the molecular information of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol 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 (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol is:
InChIKey=YOENXHCCKWLYKJ-DGCLKSJQSA-N
The InChIKey may allow easier web searches for (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol, but it needs to be linked to the full InChI to get back to the original structure of the (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol
The (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol including the registry numbers are listed below, if available:
None available.
(1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol Identification Summary Frequently Asked Questions (FAQs)
| What’s the (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol formula? |
|---|
| C16H20O2S2 |
| How many atoms and what elements are included in the (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol molecule? |
| 40 atom(s) - 20 Hydrogen atom(s), 16 Carbon atom(s), 2 Oxygen atom(s), and 2 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol structure? |
| 43 bond(s) - 23 non-H bond(s), 6 multiple bond(s), 1 rotatable bond(s), 6 aromatic bond(s), 2 five-membered ring(s), 2 six-membered ring(s), 2 nine-membered ring(s), 1 aromatic hydroxyl(s), 1 ether(s) (aromatic), and 2 sulfide(s) |
| What’s the (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol’s molar mass? |
| 308.4588 g/mol |
| What’s the SMILES structure of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol? |
| CC1(SCCS1)c4cc(O)c3C2CCCCC2Oc3c4 |
| What’s the InChI code of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol? |
| InChI=1S/C16H20O2S2/c1-16(19-6-7-20-16)10-8-12(17)15-11-4-2-3-5-13(11)18-14(15)9-10/h8-9,11,13,17H,2-7H2,1H3/t11-,13-/m1/s1 |
| What’s the InChIKey format of (1S,9R)-5-(2-methyl-1,3-dithiolan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-3-ol? |
| YOENXHCCKWLYKJ-DGCLKSJQSA-N |
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