(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol

• ChemBase ID: 127787
• Molecular Formular: C6H14O6
• Molecular Mass: 182.17176
• Monoisotopic Mass: 182.07903817
• SMILES: O[C@@H]([C@H](O)CO)[C@@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O
• InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1
• InChIKey: FBPFZTCFMRRESA-ZXXMMSQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: iditol
• Synonyms: Iditol

Database IDs

• PubChem SID: 162222105
• PubChem CID: 90540
• Chemspider ID: 81747
• Wikipedia Title: Iditol

CALCULATED PROPERTIES

• Acid pKa: 12.585201
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.7300189
• LogD (pH = 7.4): -3.7300217
• Log P: -3.7300189
• Molar Refractivity: 38.4036 cm^3
• Polarizability: 15.776147 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false