(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

• ChemBase ID: 304882
• Molecular Formular: C20H30O13
• Molecular Mass: 478.4444
• Monoisotopic Mass: 478.16864102
• SMILES: c1c(cc(c(c1OC)OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1OC[C@@]([C@H]1O)(CO)O
• Canonical SMILES: COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC
• InChI: InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1
• InChIKey: CKGKQISENBKOCA-FHXQZXMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
• Synonyms: Kelampayoside A

Database IDs

• CAS Number: 87562-76-3

CALCULATED PROPERTIES

• Acid pKa: 11.701739
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -2.3479006
• LogD (pH = 7.4): -2.347922
• Log P: -2.3479004
• Molar Refractivity: 106.2431 cm^3
• Polarizability: 43.567776 Å^3
• Polar Surface Area: 185.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder