Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key WPOCIZJTELRQMF-QFXBJFAPSA-N
Smiles CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2=O
InChI
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22O3
Molecular Weight 286.16
AlogP 2.79
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 57.53
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 566-76-7
NORMAN SUSDAT
PubChem 115116
ChemSpider 103012.0