2-(2,5-dimethoxyphenyl)-7,8-dimethoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 305812
• Molecular Formular: C25H28O12
• Molecular Mass: 520.48262
• Monoisotopic Mass: 520.15807634
• SMILES: c1(cc(c2c(c1OC)oc(cc2=O)c1c(ccc(c1)OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
• Canonical SMILES: COc1ccc(c(c1)c1cc(=O)c2c(o1)c(OC)c(cc2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC)OC
• InChI: InChI=1S/C25H28O12/c1-31-11-5-6-14(32-2)12(7-11)15-8-13(27)19-16(9-17(33-3)23(34-4)24(19)35-15)36-25-22(30)21(29)20(28)18(10-26)37-25/h5-9,18,20-22,25-26,28-30H,10H2,1-4H3/t18-,20-,21+,22-,25-/m1/s1
• InChIKey: DQPWNQUJEGIJPF-ZOINAQCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-7,8-dimethoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-7,8-dimethoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
• Synonyms: 5-Hydroxy-7,8,2',5'- tetramethoxyflavone 5-O-glucoside

Database IDs

• CAS Number: 942626-75-7

CALCULATED PROPERTIES

• Acid pKa: 12.197909
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -0.23493347
• LogD (pH = 7.4): -0.23494029
• Log P: -0.23493338
• Molar Refractivity: 126.9493 cm^3
• Polarizability: 49.731598 Å^3
• Polar Surface Area: 162.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder