Inosite

The Inosite, with the CAS registry number 6917-35-7, is also known as Cyclohexane-1,2,3,4,5,6-hexol. It belongs to the product category of Inositol. Its EINECS number is 230-024-9. This chemical's molecular formula is C₆H₁₂O₆ and formula weight is 180.16. What's more, its IUPAC name is cyclohexane-1,2,3,4,5,6-hexol. Its classification codes are: (1)Growth Substances; (2)Micronutrients; (3)Vitamin B Complex; (4)Vitamins.

Physical properties of Inosite are: (1)ACD/LogP: -3.86; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 6; (4)#H bond donors: 6; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 121.38 Å²; (7)Index of Refraction: 1.784; (8)Molar Refractivity: 37.213 cm³; (9)Molar Volume: 88.375 cm³; (10)Surface Tension: 101.602 dyne/cm; (11)Density: 2.039 g/cm³; (12)Flash Point: 143.387 °C; (13)Enthalpy of Vaporization: 61.583 kJ/mol; (14)Boiling Point: 291.326 °C at 760 mmHg.

Preparation: this chemical can be prepared by O²-methyl-1L-chiro-inositol by heating. This reaction will need reagent 47% aq. HI with the reaction time of 2 hours. The yield is about 80%.

Uses of Inosite: it can be used to produce 1D-O¹,O²;O⁵,O⁶-diisopropylidene-chiro-inositol by heating. It will need reagent p-TsOH and solvent ethyl acetate. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
(2)InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
(3)InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N