Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103350001
Common Name3β-Acetoxy-4-oplopanone
Systematic Name-
Synonyms-
Exact Mass
296.1988 (neutral)    Calculate m/z:
FormulaC17H28O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Oplopane sesquiterpenoids [PR010335]
PubChem CID42608151
InChIKeyYNNDVHBDEXCUNO-QIPOYEBXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H28O4/c1-9(2)12-6-7-17(5,20)13-8-14(21-11(4)19)15(10(3)18)16(12)13/h
9,12-16,20H,6-8H2,1-5H3/t12-,13+,14-,15?,16-,17+/m0/s1
SMILES[C@@]12([H])C(C(C)=O)[C@@H](OC(=O)C)C[C@@]1([H])[C@@](O)(C)CC[C@H]2C(C)C
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 1999, 16, 21-38.
Calculated physicochemical properties (?):
 Heavy Atoms21Rings2Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
307.82Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP3.15Molar
Refractivity
80.53