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

• ChemBase ID: 304934
• Molecular Formular: C14H18O6
• Molecular Mass: 282.28912
• Monoisotopic Mass: 282.1103383
• SMILES: c1c(ccc(c1)C=C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)C=C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H18O6/c1-2-8-3-5-9(6-4-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h2-6,10-18H,1,7H2/t10-,11-,12+,13-,14-/m1/s1
• InChIKey: UBOROQNWLSDLJF-RKQHYHRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: p-Vinylphenyl O-beta-D-glucopyranoside

Database IDs

• CAS Number: 62470-46-6

CALCULATED PROPERTIES

• Acid pKa: 12.200142
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.13831438
• LogD (pH = 7.4): 0.1383076
• Log P: 0.13831447
• Molar Refractivity: 69.8696 cm^3
• Polarizability: 28.077776 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder