3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 305164
• Molecular Formular: C30H18O10
• Molecular Mass: 538.45792
• Monoisotopic Mass: 538.08999678
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)c1c(cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O)c1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
• InChI: InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H
• InChIKey: IQAMTZLKUHMPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• Synonyms: 3,8''-Biapigenin

Database IDs

• CAS Number: 101140-06-1

CALCULATED PROPERTIES

• Acid pKa: 5.7403145
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 4.8993587
• LogD (pH = 7.4): 2.4474294
• Log P: 5.10822
• Molar Refractivity: 144.2219 cm^3
• Polarizability: 53.558636 Å^3
• Polar Surface Area: 173.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder