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

• ChemBase ID: 91995
• Molecular Formular: C13H18O6
• Molecular Mass: 270.27842
• Monoisotopic Mass: 270.1103383
• SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)OCc1ccccc1
• Canonical SMILES: OC[C@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13-/m1/s1
• InChIKey: GKHCBYYBLTXYEV-NAWOPXAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5S,6R)-2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5S,6R)-2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Benzyl-alpha-D-mannopyranoside

Database IDs

• CAS Number: 15548-45-5
• MDL Number: MFCD00153924
• PubChem SID: 162078693
• PubChem CID: 26264114

CALCULATED PROPERTIES

• Acid pKa: 12.210496
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.5649397
• LogD (pH = 7.4): -0.5649463
• Log P: -0.5649396
• Molar Refractivity: 65.2872 cm^3
• Polarizability: 26.444118 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold