(2S,3R,4S,5R)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-3,4,5-triol

• ChemBase ID: 304168
• Molecular Formular: C20H22O10
• Molecular Mass: 422.38268
• Monoisotopic Mass: 422.1212969
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2)O)c1cc(c(cc1)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
• Canonical SMILES: O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(cc2O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1
• InChIKey: UQKKDJWFQBNZBJ-MLYGIHNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: (+)-catechin 7-O-β-D-xyloside
• Synonyms: Catechin-7-O-beta-D-xylopyranoside; Catechin 7-xyloside

Database IDs

• CAS Number: 42830-48-8

CALCULATED PROPERTIES

• Acid pKa: 9.041137
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): 0.15724976
• LogD (pH = 7.4): 0.14757888
• Log P: 0.15737386
• Molar Refractivity: 100.1816 cm^3
• Polarizability: 39.672493 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder