Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103450003
Common NameSugeonol
Systematic Name8S-hydroxy-1,4R,9,9-tetramethyl-3,4,5,6,7,8-hexahydro-3a(R),7-methanoazulen-2-
one
Synonyms-
Exact Mass
234.1620 (neutral)    Calculate m/z:
FormulaC15H22O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Patchoulane sesquiterpenoids [PR010345]
PubChem CID12443126
InChIKeyBOBZQUWDNGGBHD-OMCHNSJMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17
H,5-7H2,1-4H3/t8-,10-,13+,15+/m1/s1
SMILES[C@]123C(C)(C)[C@H](CC[C@H]1C)[C@H](O)C2=C(C)C(=O)C3
StatusActive
ReferencesStructure and absolute configuration of sugeonol.
Hikino, H et al
Chem. Pharm. Bull. (1968), 16(1), 52-5.
Calculated physicochemical properties (?):
 Heavy Atoms17Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
243.28Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.00Molar
Refractivity
66.94