2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one

• ChemBase ID: 304656
• Molecular Formular: C17H14O8
• Molecular Mass: 346.28826
• Monoisotopic Mass: 346.06886741
• SMILES: c1(c(c(c2c(c1)oc(cc2=O)c1cc(c(c(c1)O)OC)O)O)OC)O
• Canonical SMILES: COc1c(O)cc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O
• InChI: InChI=1S/C17H14O8/c1-23-16-9(19)3-7(4-10(16)20)12-5-8(18)14-13(25-12)6-11(21)17(24-2)15(14)22/h3-6,19-22H,1-2H3
• InChIKey: KPONYCCDEVQZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
• Synonyms: 3',5,5',7-Tetrahydroxy-4',6-dimethoxyflavone

Database IDs

• CAS Number: 125537-92-0

CALCULATED PROPERTIES

• Acid pKa: 7.0988145
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.077058
• LogD (pH = 7.4): 1.5995479
• Log P: 2.0877812
• Molar Refractivity: 87.8212 cm^3
• Polarizability: 32.858612 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder