3-{[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

• ChemBase ID: 107320
• Molecular Formular: C21H20O12
• Molecular Mass: 464.3763
• Monoisotopic Mass: 464.09547608
• SMILES: O=c1c2c(O)cc(O)cc2oc(c2ccc(O)c(O)c2)c1O[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]([C@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1
• InChIKey: OPJZLUXFQFQYAI-GNPVFZCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: quercetin 3-O-β-D-glucoside
• Synonyms: HYPEROSIDE

Database IDs

• CAS Number: 21637-25-2
• EC Number: 244-488-5
• PubChem SID: 162093412
• PubChem CID: 5484006

CALCULATED PROPERTIES

• Acid pKa: 6.433962
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -0.57282543
• LogD (pH = 7.4): -2.3253565
• Log P: -0.1448353
• Molar Refractivity: 109.2755 cm^3
• Polarizability: 42.19499 Å^3
• Polar Surface Area: 206.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: LK8960000