(2S,3R,4R,5R,6S)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase ID: 304833
• Molecular Formular: C21H24O10
• Molecular Mass: 436.40926
• Monoisotopic Mass: 436.13694697
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c1cc(c(cc1)O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-6,8,16-28H,7H2,1H3/t8-,16-,17-,18+,19+,20+,21-/m0/s1
• InChIKey: KYLFHITXPCWYAL-HLBABLIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6S)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5R,6S)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-methyloxane-3,4,5-triol
• Synonyms: Catechin 3-O-alpha-L-rhamnopyranoside; Catechin 3-rhamnoside

Database IDs

• CAS Number: 103630-03-1

CALCULATED PROPERTIES

• Acid pKa: 9.003659
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): 1.071046
• LogD (pH = 7.4): 1.0605029
• Log P: 1.0711813
• Molar Refractivity: 104.8693 cm^3
• Polarizability: 41.496265 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0