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

• ChemBase ID: 306159
• Molecular Formular: C33H26O10
• Molecular Mass: 582.55354
• Monoisotopic Mass: 582.15259703
• 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)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC
• InChI: InChI=1S/C33H26O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-13,15,28,34-36H,14H2,1-3H3/t28-/m0/s1
• InChIKey: IHBQEDJQLPQAHW-NDEPHWFRSA-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-methoxyphenyl)-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-methoxyphenyl)chromen-4-one
• Synonyms: 2,3-Dihydrosciadopitysin

Database IDs

• CAS Number: 34421-19-7

CALCULATED PROPERTIES

• Acid pKa: 6.2696056
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 5.5856524
• LogD (pH = 7.4): 4.444537
• Log P: 5.653459
• Molar Refractivity: 156.7288 cm^3
• Polarizability: 60.716675 Å^3
• Polar Surface Area: 140.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder