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

• ChemBase ID: 131820
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
• Canonical SMILES: OCC1OC(O)C(C(C1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
• InChIKey: WQZGKKKJIJFFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: d-galactose
• Synonyms: β-L-Allose

Database IDs

• CAS Number: 39392-62-6
• MDL Number: MFCD02334750
• PubChem SID: 162226097
• PubChem CID: 206

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter