guaiol - Substance Summary (SID 214865)
structure in first source
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 Drug and Chemical Information: (Total:1)
Safety and Toxicology
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 Data Source: 
Depositor: ChemIDplusExternal ID: 000489861
 Properties Computed from Structure:
| Molecular Weight | 222.36634 [g/mol] | | Molecular Formula | C15H26O | | XLogP3-AA | 3.1 | | H-Bond Donor | 1 | | H-Bond Acceptor | 1 | | Rotatable Bond Count | 1 | | Exact Mass | 222.198365 | | MonoIsotopic Mass | 222.198365 | | Topological Polar Surface Area | 20.2 | | Heavy Atom Count | 16 | | Formal Charge | 0 | | Complexity | 301 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 3 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7, 8-octahydroazulen-5-yl]propan-2-ol
Canonical SMILES: CC1CCC(CC2=C1CCC2C)C(C)(C)O
Isomeric SMILES: C[C@@H]1CC[C@@H](CC2=C1CC[C@H]2C)C(C)(C)O
InChI: InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,
16H,5-9H2,1-4H3/t10-,11-,12+/m1/s1
InChIKey: TWVJWDMOZJXUID-UTUOFQBUSA-N
Substance Information:
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| Compound ID | 72607 |
| | Molecular Weight | 222.36634 [g/mol] |
| | Molecular Formula | C15H26O |
| | XLogP3-AA | 3.1 |
| | H-Bond Donor | 1 |
| | H-Bond Acceptor | 1 |
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