Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12070025
Common NameIsoneorautenol
Systematic Name3-Hydroxy-6'',6''-dimethylpyrano[2'',3'':9,8]pterocarpan
Synonyms-
Exact Mass
322.1205 (neutral)    Calculate m/z:
FormulaC20H18O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID73649
METABOLOMICS IDFLID1ANP0006
InChIKeyWTKJOOHYNMPGLE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(
14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3
SMILESC1(O)=CC2OCC3C4C=C5C=CC(C)(C)OC5=CC=4OC3C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings5Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
287.64Topological Polar
Surface Area
54.13Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.76Molar
Refractivity
90.90