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

• ChemBase ID: 306182
• 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)O)O)O)O)OC
• Canonical SMILES: COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC
• InChI: InChI=1S/C32H24O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-12,14,27,33-36H,13H2,1-2H3/t27-/m0/s1
• InChIKey: FADCDEPVRJSRTJ-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-8-{5-[(2S)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl}-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-8-{5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl}-2-(4-hydroxyphenyl)chromen-4-one
• Synonyms: 2,3-Dihydroamentoflavone 7,4'-dimethyl ether

Database IDs

• CAS Number: 873999-88-3

CALCULATED PROPERTIES

• Acid pKa: 6.2680807
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 5.4395003
• LogD (pH = 7.4): 4.278632
• Log P: 5.507565
• Molar Refractivity: 152.2465 cm^3
• Polarizability: 58.808407 Å^3
• Polar Surface Area: 151.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder