Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103090008
Common Name(+)-geosmin (W)
Systematic Name(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol
Synonyms-
Exact Mass
182.1671 (neutral)    Calculate m/z:
FormulaC12H22O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Germacrane sesquiterpenoids [PR010309]
PubChem CID15559490
CHEBI ID46705
InChIKeyJLPUXFOGCDVKGO-GRYCIOLGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,1
1+,12-/m1/s1
SMILESC1C[C@]2(CCC[C@H]([C@@]2(CC1)O)C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
200.23Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP3.40Molar
Refractivity
55.05