8-{5-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 306160
• Molecular Formular: C32H24O10
• Molecular Mass: 568.52696
• Monoisotopic Mass: 568.13694697
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(c(cc1)OC)c1c(cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O)O)O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
• InChI: InChI=1S/C32H24O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-12,14,27,33-36H,13H2,1-2H3/t27-/m0/s1
• InChIKey: DAZOCAXXKGNMBF-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 8-{5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
• Synonyms: 2,3-Dihydroisoginkgetin

Database IDs

• CAS Number: 828923-27-9

CALCULATED PROPERTIES

• Acid pKa: 6.2603726
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 5.438187
• LogD (pH = 7.4): 4.1928387
• Log P: 5.507565
• Molar Refractivity: 152.2465 cm^3
• Polarizability: 58.808395 Å^3
• Polar Surface Area: 151.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 96.5