(1R,2S,3S,4R,5S,6R)-2,3,6-tris(acetyloxy)-4,5-dihydroxycyclohexyl acetate

• ChemBase编号: 178227
• 分子式: C14H20O10
• 平均质量: 348.3026
• 单一同位素质量: 348.10564684
• SMILES: [C@@H]1([C@H]([C@H]([C@H]([C@@H]([C@@H]1O)O)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)O)O
• InChI: InChI=1S/C14H20O10/c1-5(15)21-11-9(19)10(20)12(22-6(2)16)14(24-8(4)18)13(11)23-7(3)17/h9-14,19-20H,1-4H3/t9-,10+,11+,12-,13+,14-
• InChIKey: ZQLBHQSQMQLFBM-KXSLGULGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3S,4R,5S,6R)-2,3,6-tris(acetyloxy)-4,5-dihydroxycyclohexyl acetate
• IUPAC传统名: (1R,2S,3S,4R,5S,6R)-2,3,6-tris(acetyloxy)-4,5-dihydroxycyclohexyl acetate
• 别名: 1,4,5,6-Tetraacetate myo-Inositol; 1,4,5,6-Tetraacetate DL-myo-Inositol; NSC 269405; 3,4,5,6-Tetra-O-acetyl myo-Inositol

登记号

• CAS号: 90366-30-6
• PubChem SID: 164234137
• PubChem CID: 71752395

理论计算性质

• Acid pKa: 12.725458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.017508
• LogD (pH = 7.4): -2.0175102
• Log P: -2.017508
• 摩尔折射率: 72.381 cm^3
• 极化性: 30.498955 Å^3
• 极化表面积: 145.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 81-83°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T282950

Used in the synthesis of seven novel myo-inositol ferulic acid ester derivatives.

参考文献

• Z. Physiol. Chem., 349, 767 (1968)
• Biochem. Biophys. Res. Commun., 67, 85 (1968)
• Biochem. Biophys. Res. Commun., 152, 155 (1988).