(3S,5R)-5-[(benzyloxy)methyl]oxolane-2,3,4-triol

• ChemBase ID: 161944
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: [C@@H]1(C([C@H](OC1O)COCc1ccccc1)O)O
• Canonical SMILES: O[C@@H]1C(O)O[C@@H](C1O)COCc1ccccc1
• InChI: InChI=1S/C12H16O5/c13-10-9(17-12(15)11(10)14)7-16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10?,11+,12?/m1/s1
• InChIKey: MCJZBXPFRYQYPY-ZYGVAYEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-[(benzyloxy)methyl]oxolane-2,3,4-triol
• IUPAC Traditional name: (3S,5R)-5-[(benzyloxy)methyl]oxolane-2,3,4-triol
• Synonyms: 5-O-(Phenylmethyl)-D-ribose; 5-O-Benzyl-D-ribose

Database IDs

• CAS Number: 72369-89-2
• PubChem SID: 162256079
• PubChem CID: 46783508

CALCULATED PROPERTIES

• Acid pKa: 11.305909
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.06539467
• LogD (pH = 7.4): 0.065341465
• Log P: 0.06539535
• Molar Refractivity: 59.3247 cm^3
• Polarizability: 23.947206 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMF; DMSO; Ethanol; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 75-76°C

Safety Information

• Storage Condition: -20°C Freezer