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

• ChemBase ID: 305121
• Molecular Formular: C24H26O11
• Molecular Mass: 490.45664
• Monoisotopic Mass: 490.14751165
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)OC)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(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H26O11/c1-30-12-7-17-20(18(8-12)34-24-23(29)22(28)21(27)19(10-25)35-24)13(26)9-15(33-17)11-4-5-14(31-2)16(6-11)32-3/h4-9,19,21-25,27-29H,10H2,1-3H3/t19-,21-,22+,23-,24-/m1/s1
• InChIKey: VCKHKFVWKVWGMH-PFKOEMKTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 221289-20-9

CALCULATED PROPERTIES

• Acid pKa: 12.199801
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -0.0772622
• LogD (pH = 7.4): -0.077268995
• Log P: -0.07726211
• Molar Refractivity: 120.4861 cm^3
• Polarizability: 47.174824 Å^3
• Polar Surface Area: 153.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder