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

• ChemBase ID: 304527
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: c1(c(c(c2c(c1)oc(cc2=O)c1cc(c(cc1)OC)O)O)OC)O
• Canonical SMILES: COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O
• InChI: InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
• InChIKey: VCWFILUULGOFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-chromen-4-one
• IUPAC Traditional name: desmethoxycentaureidin
• Synonyms: 3',5,7-Trihydroxy-4',6-dimethoxyflavone; Desmethoxycentaureidin

Database IDs

• CAS Number: 22934-99-2

CALCULATED PROPERTIES

• Acid pKa: 7.099703
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.3806455
• LogD (pH = 7.4): 1.9048163
• Log P: 2.3913467
• Molar Refractivity: 85.8403 cm^3
• Polarizability: 32.20041 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yeollow powder