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

• ChemBase ID: 305632
• Molecular Formular: C31H20O10
• Molecular Mass: 552.4845
• Monoisotopic Mass: 552.10564684
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)OC)c1c(cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O)O)O
• Canonical SMILES: COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)O
• InChI: InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3
• InChIKey: IWEIJEPIYMAGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 521-32-4

CALCULATED PROPERTIES

• Acid pKa: 6.088298
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 5.129124
• LogD (pH = 7.4): 3.0933867
• Log P: 5.233252
• Molar Refractivity: 149.3883 cm^3
• Polarizability: 56.720425 Å^3
• Polar Surface Area: 162.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0