Structure database (LMSD)

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LM IDLMPR0103410007
Common Nameguaiol
Systematic Nameguai-1(5)-en-11-ol
Synonyms2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol;
Guaiol;[3S-(3α,5α,8α)]-1,2,3,4,5,6,7,8-octahydro-α,α,3,8-tetramethyl-5-
azulenemethanol; champaca camphor; champacol; guaiac alcohol
Exact Mass
222.1984 (neutral)    Calculate m/z:
FormulaC15H26O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Guaiane sesquiterpenoids [PR010341]
PubChem CID227829
KEGG IDC09676
CHEBI ID5552
CAYMAN ID23172
InChIKeyTWVJWDMOZJXUID-SDDRHHMPSA-N  Show lipids differing only in stereochemistry/bond geometry
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+/m0/s1
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SMILES
C12CC[C@H](C)C=1C[C@H](C(O)(C)C)CC[C@@H]2C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
249.49Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP4.21Molar
Refractivity
68.74