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

• ChemBase ID: 125142
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: O[C@@H]1[C@H](OC[C@H](O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
• InChIKey: MPCAJMNYNOGXPB-SLPGGIOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 1,5-anhydroglucitol
• Synonyms: 1-Deoxy-D-glucose; 1-Deoxy-D-glucopyranose; 1,5-Anhydro-D-glucitol; 1,5-Anhydrosorbitol; Aceritol; Polygalytol; 1,5-AG; 1,5-Anhydroglucitol

Database IDs

• CAS Number: 154-58-5
• PubChem SID: 162219492
• PubChem CID: 64960
• CHEBI ID: 16070
• CHEMBL: 344637
• Chemspider ID: 58485
• Wikipedia Title: 1,5-Anhydroglucitol

CALCULATED PROPERTIES

• Acid pKa: 12.66417
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5683153
• LogD (pH = 7.4): -2.5683177
• Log P: -2.5683153
• Molar Refractivity: 34.8935 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.543 g/mL