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

• ChemBase ID: 304505
• Molecular Formular: C14H20O8
• Molecular Mass: 316.3038
• Monoisotopic Mass: 316.1158176
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)Oc1cc(c(cc1)OC)OC)O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H20O8/c1-19-8-4-3-7(5-9(8)20-2)21-14-13(18)12(17)11(16)10(6-15)22-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1
• InChIKey: ZDLZDPFUIWTENT-RKQHYHRCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84812-00-0

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.9137302
• LogD (pH = 7.4): -0.913737
• Log P: -0.91373014
• Molar Refractivity: 73.1097 cm^3
• Polarizability: 29.722427 Å^3
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0