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

• ChemBase ID: 127789
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O[C@@H]1[C@@H](O)[C@H](OC(O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1OC(O)[C@H]([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-YIDFTEPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: D-ido-hexose
• Synonyms: Idose

Database IDs

• CAS Number: 2152-76-3
• PubChem SID: 162222107
• PubChem CID: 441034
• Chemspider ID: 389853
• Wikipedia Title: Idose

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