(1R,2R,3S,4S,5S,6s)-2,3,4,5,6-pentakis(acetyloxy)cyclohexyl acetate

• ChemBase ID: 171644
• Molecular Formular: C18H24O12
• Molecular Mass: 432.37596
• Monoisotopic Mass: 432.12677621
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C18H24O12/c1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h13-18H,1-6H3/t13-,14-,15-,16+,17-,18-
• InChIKey: SQUHHTBVTRBESD-HYRJJDCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4S,5S,6s)-2,3,4,5,6-pentakis(acetyloxy)cyclohexyl acetate
• IUPAC Traditional name: (1R,2R,3S,4S,5S,6s)-2,3,4,5,6-pentakis(acetyloxy)cyclohexyl acetate
• Synonyms: myo-Inositol 1,2,3,4,5,6-Hexaacetate; 1,2,3,4,5,6-Hexa-O-acetyl-myo-inositol; Hexa-O-acetyl-myo-inositol; Hexakis-O-acetyl-myo-inositol; Mesoinositol Hexaacetate; myo-Inositol Hexaacetate

Database IDs

• CAS Number: 1254-38-2
• PubChem SID: 164227554
• PubChem CID: 228282

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1352572
• LogD (pH = 7.4): -1.1352572
• Log P: -1.1352572
• Molar Refractivity: 90.684 cm^3
• Polarizability: 38.208813 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 214-215°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - I666000

Inositol derivative.

REFERENCES

• Parthasarathy, R., et al.: Biochem. J., 235, 313 (1986)