5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 305959
• Molecular Formular: C25H26O5
• Molecular Mass: 406.47094
• Monoisotopic Mass: 406.17802393
• SMILES: c1(c(c(c2c(c1CC=C(C)C)occ(c2=O)c1ccc(cc1)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C
• InChI: InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3
• InChIKey: UCHYSPNEUSDFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6,8-diprenylgenistein
• Synonyms: 6,8-Diprenylgenistein

Database IDs

• CAS Number: 51225-28-6

CALCULATED PROPERTIES

• Acid pKa: 6.1945896
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 6.4544673
• LogD (pH = 7.4): 5.2340136
• Log P: 6.5340066
• Molar Refractivity: 120.1685 cm^3
• Polarizability: 45.00774 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder