2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 306293
• Molecular Formular: C20H18O11
• Molecular Mass: 434.35032
• Monoisotopic Mass: 434.0849114
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1cc(c(cc1)O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1
• InChIKey: PZZRDJXEMZMZFD-BWYUNELBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one
• Synonyms: Quercetin 3-O-xyloside; Reynoutrin

Database IDs

• CAS Number: 549-32-6

CALCULATED PROPERTIES

• Acid pKa: 6.372407
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 0.43104896
• LogD (pH = 7.4): -0.66971064
• Log P: 0.48549965
• Molar Refractivity: 103.313 cm^3
• Polarizability: 39.68719 Å^3
• Polar Surface Area: 186.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder