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

• ChemBase ID: 106156
• Molecular Formular: C6H14O7
• Molecular Mass: 198.17116
• Monoisotopic Mass: 198.07395279
• SMILES: O[C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO.O
• Canonical SMILES: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O.O
• InChI: InChI=1S/C6H12O6.H2O/c7-1-2-3(8)4(9)5(10)6(11)12-2;/h2-11H,1H2;1H2/t2-,3-,4+,5-,6+;/m1./s1
• InChIKey: OSNSWKAZFASRNG-WNFIKIDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol hydrate
• IUPAC Traditional name: α-glucose hydrate
• Synonyms: DEXTROSE MONOHYDRATE, USP

Database IDs

• CAS Number: 5996-10-1
• PubChem SID: 162093128
• PubChem CID: 66370

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

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Grade: USP