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

• ChemBase编号: 171644
• 分子式: C18H24O12
• 平均质量: 432.37596
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (1R,2R,3S,4S,5S,6s)-2,3,4,5,6-pentakis(acetyloxy)cyclohexyl acetate
• IUPAC传统名: (1R,2R,3S,4S,5S,6s)-2,3,4,5,6-pentakis(acetyloxy)cyclohexyl acetate
• 别名: 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

登记号

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

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1352572
• LogD (pH = 7.4): -1.1352572
• Log P: -1.1352572
• 摩尔折射率: 90.684 cm^3
• 极化性: 38.208813 Å^3
• 极化表面积: 157.8 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 214-215°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I666000

Inositol derivative.

参考文献

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