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

Structure

InChI Key CBYWHFTZNVZQHV-UHFFFAOYSA-N
Smiles COc1cc(c(O)c(c1)C(C)(C)C)-c1cc(OC)cc(c1O)C(C)(C)C
InChI
InChI=1S/C22H30O4/c1-21(2,3)17-11-13(25-7)9-15(19(17)23)16-10-14(26-8)12-18(20(16)24)22(4,5)6/h9-12,23-24H,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H30O4
Molecular Weight 358.21
AlogP 5.38
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.92
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 14078-41-2
NORMAN SUSDAT
PubChem 119234
ChemSpider 106516.0