[(3aS,4R,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate

• ChemBase编号: 175321
• 分子式: C22H23NO9
• 平均质量: 445.41932
• 单一同位素质量: 445.13728132
• SMILES: [C@@H]12[C@@H]([C@@H]([C@H](O[C@H]1COC(=O)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])O)OC(O2)(C)C
• Canonical SMILES: O[C@@H]1[C@H](O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)COC(=O)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C22H23NO9/c1-22(2)31-18-16(12-28-20(25)13-6-4-3-5-7-13)30-21(17(24)19(18)32-22)29-15-10-8-14(9-11-15)23(26)27/h3-11,16-19,21,24H,12H2,1-2H3/t16-,17-,18+,19-,21+/m1/s1
• InChIKey: CSHZQZHFVYLOSN-YRIDSSQKSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,4R,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
• IUPAC传统名: [(3aS,4R,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
• 别名: p-Nitrophenyl 6-O-Benzoyl-3,4-O-isopropylidene-α-D-galactopyranoside

登记号

• PubChem SID: 164231231
• PubChem CID: 71751088

理论计算性质

• Acid pKa: 12.342114
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.539321
• LogD (pH = 7.4): 3.5393162
• Log P: 3.539321
• 摩尔折射率: 109.537 cm^3
• 极化性: 43.000084 Å^3
• 极化表面积: 129.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 104-107°C

参考文献

• Carbohyd. Res., 4, 189 (1967)
• Can. J. Chem., 59, 314 (1967)
• J. Carbohydrate Chem., 11(1967)
• 397 (1992)