14-methoxy-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol

• ChemBase ID: 128236
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: COc1cc2c(cc1)C1COc3c(C1O2)ccc(c3)O
• Canonical SMILES: COc1ccc2c(c1)OC1C2COc2c1ccc(c2)O
• InChI: InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3
• InChIKey: NSRJSISNDPOJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol
• IUPAC Traditional name: medicarpin
• Synonyms: 3-Hydroxy-9-methoxypterocarpan; Medicarpin

Database IDs

• CAS Number: 32383-76-9
• PubChem SID: 162222545
• PubChem CID: 623060
• CHEMBL: 238823
• Wikipedia Title: Medicarpin

CALCULATED PROPERTIES

• Acid pKa: 9.420754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5091715
• LogD (pH = 7.4): 2.5051281
• Log P: 2.5092235
• Molar Refractivity: 73.0611 cm^3
• Polarizability: 28.381752 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true