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

• ChemBase ID: 305868
• Molecular Formular: C22H22O11
• Molecular Mass: 462.40348
• Monoisotopic Mass: 462.11621152
• SMILES: c1(cc(c2c(c1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)oc(cc2=O)c1ccc(cc1)O)O)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(OC)cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H22O11/c1-30-14-7-12(26)16-11(25)6-13(9-2-4-10(24)5-3-9)31-21(16)20(14)33-22-19(29)18(28)17(27)15(8-23)32-22/h2-7,15,17-19,22-24,26-29H,8H2,1H3/t15-,17-,18+,19-,22+/m1/s1
• InChIKey: VEFXIXFPSFIBMM-LNBCOLIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
• Synonyms: 5,8,4'-Trihydroxy-7-methoxyflavone 8-O-glucoside

Database IDs

• CAS Number: 710952-13-9

CALCULATED PROPERTIES

• Acid pKa: 7.725976
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): 0.278394
• LogD (pH = 7.4): 0.10859937
• Log P: 0.28094977
• Molar Refractivity: 111.5215 cm^3
• Polarizability: 43.395893 Å^3
• Polar Surface Area: 175.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder