5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

• ChemBase ID: 129734
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: COc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)O
• Canonical SMILES: COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O
• InChI: InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
• InChIKey: OBBCRPUNCUPUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
• IUPAC Traditional name: tectorigenin
• Synonyms: Tectorigenine; Tectorigenin

Database IDs

• CAS Number: 48-77-6
• PubChem SID: 162224023
• PubChem CID: 5281811
• CHEMBL: 242740
• Wikipedia Title: Tectorigenin

CALCULATED PROPERTIES

• Acid pKa: 7.1202145
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.9089906
• LogD (pH = 7.4): 2.4538827
• Log P: 2.9192011
• Molar Refractivity: 78.1461 cm^3
• Polarizability: 29.653582 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true