SDF/Mol File of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (C16H22)
Identification of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene Chemical Compound
| Chemical Formula | C16H22 |
|---|---|
| Molecular Weight | 214.34588 g/mol |
| IUPAC Name | (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene |
| SMILES String | CC3CCC2CCc1ccc(C)cc1C2C3 |
| InChI | InChI=1S/C16H22/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11/h3,5,9,12,14,16H,4,6-8,10H2,1-2H3/t12-,14+,16-/m0/s1 |
| InChIKey | BBIRPKZHFUJOCZ-BJJXKVORSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene 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 (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene 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 (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene Molecule
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Chemical structure of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is available in chemical structure page of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene, 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 (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
The molecular weight of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is available in molecular weight page of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene, 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 (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
The chemical formula of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is given in chemical formula page of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene, 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 (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is:
InChI=1S/C16H22/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11/h3,5,9,12,14,16H,4,6-8,10H2,1-2H3/t12-,14+,16-/m0/s1
It can provide a standard way to encode the molecular information of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene 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 (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is:
InChIKey=BBIRPKZHFUJOCZ-BJJXKVORSA-N
The InChIKey may allow easier web searches for (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene, but it needs to be linked to the full InChI to get back to the original structure of the (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
The (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene including the registry numbers are listed below, if available:
None available.
(3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene Identification Summary Frequently Asked Questions (FAQs)
| What’s the (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene formula? |
|---|
| C16H22 |
| How many atoms and what elements are included in the (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene molecule? |
| 38 atom(s) - 22 Hydrogen atom(s) and 16 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene structure? |
| 40 bond(s) - 18 non-H bond(s), 6 multiple bond(s), 6 aromatic bond(s), 3 six-membered ring(s), and 2 ten-membered ring(s) |
| What’s the (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene’s molar mass? |
| 214.34588 g/mol |
| What’s the SMILES structure of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene? |
| CC3CCC2CCc1ccc(C)cc1C2C3 |
| What’s the InChI code of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene? |
| InChI=1S/C16H22/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11/h3,5,9,12,14,16H,4,6-8,10H2,1-2H3/t12-,14+,16-/m0/s1 |
| What’s the InChIKey format of (3S,4aS,10aR)-3,6-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene? |
| BBIRPKZHFUJOCZ-BJJXKVORSA-N |
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