5,7-dihydroxy-6,8-dimethoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 304062
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(c(c(c2c(c1OC)oc(cc2=O)c1ccccc1)O)OC)O
• Canonical SMILES: COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)17(22-2)14(16)20/h3-8,19-20H,1-2H3
• InChIKey: RBVYFSLWUBLPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-6,8-dimethoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
• Synonyms: 5,7-Dihydroxy-6,8-dimethoxyflavone

Database IDs

• CAS Number: 3162-45-6

CALCULATED PROPERTIES

• Acid pKa: 6.6240234
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.663717
• LogD (pH = 7.4): 1.8673908
• Log P: 2.694912
• Molar Refractivity: 83.8594 cm^3
• Polarizability: 31.558035 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0