(1R,2R,3r,4S,5S,6s)-(2H6)cyclohexane-1,2,3,4,5,6-hexol

• ChemBase ID: 136066
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
• InChIKey: CDAISMWEOUEBRE-GPIVLXJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3r,4S,5S,6s)-(^2H₆)cyclohexane-1,2,3,4,5,6-hexol; (1R,2S,3S,4R,5S,6r)-(^2H₆)cyclohexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: (1R,2R,3r,4S,5S,6s)-(^2H₆)cyclohexane-1,2,3,4,5,6-hexol; (1R,2S,3S,4R,5S,6r)-(^2H₆)cyclohexane-1,2,3,4,5,6-hexol
• Synonyms: myo-Inositol-C-d6; Cyclohexitol-d6; Dambose-d6; Inosital-d6; Inosite-d6; Inositene-d6; Inositina-d6; Inositol-d6; MI; Mesoinosit-d6; Mesoinosite-d6; Mesoinositol-d6; Mesol-d6; Mesovit-d6; Myoinosite-d6; Nucite-d6; Phaseomannite-d6; Phaseomannitol-d6; Scyllite-d6; cis-1,2,3,5-trans-4,6-Cyclohexanehexol-d6; i-Inositol-d6; myo-Inositol-d6; 肌醇-C-d6

Database IDs

• CAS Number: 68922-44-1
• PubChem SID: 162230337
• PubChem CID: 12302985

CALCULATED PROPERTIES

• Acid pKa: 12.285498
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.7820098
• LogD (pH = 7.4): -3.7820153
• Log P: -3.7820096
• Molar Refractivity: 35.775 cm^3
• Polarizability: 15.092376 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 225-227 °C(lit.); 230-232°C
• Density: 1.752 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 186.08 by atom % calculation
• Empirical Formula (Hill Notation): C6D6H6O6

DETAILS

Sigma Aldrich - 616184

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - I665997

Labelled Inositol (I665995). The structural basis for a number of signaling and secondary messenger molecules including; insulin signal transduction, cytoskeleton assembly, nerve guidance, membrane potentials, serotonin activity and the breaking down of f

REFERENCES

• Graca, G., et al.: J. Prot. Res., 9, 6016 (2010)
• Rovio, S., et al.: Food Chem., 124, 1194 (2010)