(2R,3R)-(2H8)hexane-1,2,3,4,5,6-hexol

• ChemBase ID: 172530
• Molecular Formular: C6H14O6
• Molecular Mass: 182.17176
• Monoisotopic Mass: 182.07903817
• SMILES: OC(CO)C(O)C(O)C(O)CO
• Canonical SMILES: OCC(C(C(C(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
• InChIKey: FBPFZTCFMRRESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-(^2H₈)hexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: (2R,3R)-(^2H₈)hexane-1,2,3,4,5,6-hexol
• Synonyms: Cordycepic Acid-d8; Brightmoon-d8; Bronchitol-d8; D-(-)-Mannitol-d8; D-Mannit-d8; Diosmol-d8; Isotol-d8; Manicol-d8; Maniton S-d8; Mannidex-d8; Mannigen-d8; Mannistol-d8; Mannit-d8; Mannit 60-d8; Mannit P-d8; Mannit S-d8; Mannite-d8; Mannitol-d8; Mannitol 35-d8; Mannitol 60-d8; Mannitol P 60-d8; Mannitolum-d8; Mannogem 2080-d8; Mannogem EZ-d8; Marine Crystal-d8; Nonpareil 108-d8; Orocell 200-d8; Osmitrol-d8; Osmosal-d8; Parteck 300-d8; Parteck Delta M-d8; Parteck M 100-d8; Parteck M 200-d8; Parteck M 300-d8; Partek M-d8; Pearlitol-d8; Perteck M-d8; Resectisol-d8; D-Mannitol-d8

Database IDs

• PubChem SID: 164228440
• PubChem CID: 71749895

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

DETAILS

Toronto Research Chemicals - M165002

Labelled D-Mannitol (M165000). D-Mannitol is widespread in plants and plant exudates; obtained from manna and seaweeds. D-Mannitol is used in the food industry as anticaking and free-flow agent, flavoring agent, lubricant and release agent, stabilizer and

REFERENCES

• Pigman, W., et al.: The Carbohydrates, 249 (1957)
• Makkee, M., et al.: Chem. Commun., 930 (1957)