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

• ChemBase ID: 127767
• Molecular Formular: C21H20O12
• Molecular Mass: 464.3763
• Monoisotopic Mass: 464.09547608
• SMILES: O=c1c(OC2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)c(oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1
• Canonical SMILES: OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21?/m1/s1
• InChIKey: OVSQVDMCBVZWGM-HBDJNLTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: hyperoside
• Synonyms: Hyperozide; Hyperasid; Hyperosid; Hyperin; quercetin galactoside; Quercetin-3-galactoside; Quercetin-3-O-galactoside; Hyperoside

Database IDs

• CAS Number: 482-36-0
• PubChem SID: 162222085
• PubChem CID: 24835331; 11751616
• Chemspider ID: 9926320
• Wikipedia Title: Hyperoside

CALCULATED PROPERTIES

• Acid pKa: 6.433962
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -0.19234054
• LogD (pH = 7.4): -1.1606922
• Log P: -0.1448353
• Molar Refractivity: 109.2755 cm^3
• Polarizability: 42.19499 Å^3
• Polar Surface Area: 206.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.879 g/mL