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

• ChemBase ID: 159662
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)O)O)O)O
• Canonical SMILES: OCC1O[C@@H](O)C([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6-/m1/s1
• InChIKey: WQZGKKKJIJFFOK-OOMLUFPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• Synonyms: β-D-Allopyranose; β-D-Allose

Database IDs

• CAS Number: 7283-09-2
• PubChem SID: 162253797
• PubChem CID: 44328785

CALCULATED PROPERTIES

• Acid pKa: 11.298101
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• Molar Refractivity: 35.9234 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-142°C