8-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 305535
• Molecular Formular: C32H22O10
• Molecular Mass: 566.51108
• Monoisotopic Mass: 566.1212969
• SMILES: c1(cc(c2c(c1c1c(cc(c3c1oc(cc3=O)c1ccc(cc1)OC)O)O)oc(cc2=O)c1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O
• InChI: InChI=1S/C32H22O10/c1-39-17-7-3-15(4-8-17)25-13-23(37)27-19(33)11-21(35)29(31(27)41-25)30-22(36)12-20(34)28-24(38)14-26(42-32(28)30)16-5-9-18(40-2)10-6-16/h3-14,33-36H,1-2H3
• InChIKey: XMFLYCKXVTYBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 8-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
• Synonyms: 4',4'''-Di-O-methylcupressuflavone

Database IDs

• CAS Number: 74336-91-7

CALCULATED PROPERTIES

• Acid pKa: 5.8197503
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 5.200044
• LogD (pH = 7.4): 2.9247887
• Log P: 5.379146
• Molar Refractivity: 153.8706 cm^3
• Polarizability: 58.63138 Å^3
• Polar Surface Area: 151.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder