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

• ChemBase ID: 161406
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1)OCc1ccccc1)O)O)O
• Canonical SMILES: OC1[C@H](OCc2ccccc2)OC[C@H]([C@@H]1O)O
• InChI: InChI=1S/C12H16O5/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10+,11?,12-/m1/s1
• InChIKey: XUGMDBJXWCFLRQ-AYLPWXGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5R)-2-(benzyloxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,4S,5R)-2-(benzyloxy)oxane-3,4,5-triol
• Synonyms: NSC 2561; Benzyl β-D-Arabinopyranoside

Database IDs

• CAS Number: 5329-50-0
• PubChem SID: 162255541
• PubChem CID: 46783487

CALCULATED PROPERTIES

• Acid pKa: 12.246207
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.065395266
• LogD (pH = 7.4): 0.065389164
• Log P: 0.06539535
• Molar Refractivity: 59.3247 cm^3
• Polarizability: 23.947191 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 169-173°C