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

• ChemBase ID: 161639
• Molecular Formular: C13H18O6
• Molecular Mass: 270.27842
• Monoisotopic Mass: 270.1103383
• SMILES: [C@@H]1([C@@H](C(C(OC1CO)O)O)OCc1ccccc1)O
• Canonical SMILES: OCC1OC(O)C([C@H]([C@@H]1O)OCc1ccccc1)O
• InChI: InChI=1S/C13H18O6/c14-6-9-10(15)12(11(16)13(17)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: FYEFQDXXKFUMOJ-ZZPXGVNTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65926-00-3
• PubChem SID: 162255774
• PubChem CID: 46783660

CALCULATED PROPERTIES

• Acid pKa: 11.305496
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.5649403
• LogD (pH = 7.4): -0.5649935
• Log P: -0.5649396
• Molar Refractivity: 65.2872 cm^3
• Polarizability: 26.44413 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Amorphous White Powder
• Melting Point: 50-52°C