(2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 304928
• Molecular Formular: C14H20O9
• Molecular Mass: 332.3032
• Monoisotopic Mass: 332.11073222
• SMILES: c1c(cc(c(c1OC)O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H20O9/c1-20-7-3-6(4-8(21-2)10(7)16)22-14-13(19)12(18)11(17)9(5-15)23-14/h3-4,9,11-19H,5H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1
• InChIKey: SWHCKWOYUSDWOF-RGCYKPLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Koaburaside

Database IDs

• CAS Number: 41653-73-0

CALCULATED PROPERTIES

• Acid pKa: 9.668811
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.2173247
• LogD (pH = 7.4): -1.2196119
• Log P: -1.2172954
• Molar Refractivity: 75.0906 cm^3
• Polarizability: 30.402075 Å^3
• Polar Surface Area: 138.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder