Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104440001
Common NameEremolactone
Systematic Name-
Synonyms-
Exact Mass
298.1933 (neutral)    Calculate m/z:
FormulaC20H26O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Eremane diterpenoids [PR010444]
PubChem CID42608258
InChIKeyXDOSSDQISIQOLI-MJNPNCJRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H26O2/c1-12-5-7-20-8-6-14(10-16(12)20)19(3,4)17(20)11-15-9-13(2)18(2
1)22-15/h9-12,14,17H,5-8H2,1-4H3/b15-11-/t12-,14?,17?,20?/m0/s1
SMILESC1CC2C(C)(C)C(/C=C3\OC(=O)C(C)=C\3)C31CC[C@]([H])(C)C3=C2
StatusActive
ReferencesAust. J. Chem., 1984, 37, 635.
Calculated physicochemical properties (?):
 Heavy Atoms22Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
308.34Topological Polar
Surface Area
28.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP4.78Molar
Refractivity
86.84