7-methoxy-2-(4-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 305104
• Molecular Formular: C23H24O10
• Molecular Mass: 460.43066
• Monoisotopic Mass: 460.13694697
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)15-9-14(25)19-16(31-15)7-13(30-2)8-17(19)32-23-22(28)21(27)20(26)18(10-24)33-23/h3-9,18,20-24,26-28H,10H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
• InChIKey: ZZFCDQFZXFIBBS-DODNOZFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-(4-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 7-methoxy-2-(4-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
• Synonyms: 7,4'-Di-O-methylapigenin 5-O-glucoside

Database IDs

• CAS Number: 197018-71-6

CALCULATED PROPERTIES

• Acid pKa: 12.199883
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 0.080409065
• LogD (pH = 7.4): 0.08040228
• Log P: 0.080409154
• Molar Refractivity: 114.0229 cm^3
• Polarizability: 44.62107 Å^3
• Polar Surface Area: 144.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder