(2S,3R,4R,5R)-2-(acetyloxy)-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]oxolan-3-yl 4-chlorobenzoate

• ChemBase编号: 159510
• 分子式: C28H21Cl3O9
• 平均质量: 607.81994
• 单一同位素质量: 606.02511529
• SMILES: [C@@H]1(OC(=O)c2ccc(cc2)Cl)[C@@H](COC(=O)c2ccc(cc2)Cl)O[C@H]([C@@H]1OC(=O)c1ccc(cc1)Cl)OC(=O)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)O[C@@H]1[C@@H](COC(=O)c2ccc(cc2)Cl)O[C@H]([C@@H]1OC(=O)c1ccc(cc1)Cl)OC(=O)C
• InChI: InChI=1S/C28H21Cl3O9/c1-15(32)37-28-24(40-27(35)18-6-12-21(31)13-7-18)23(39-26(34)17-4-10-20(30)11-5-17)22(38-28)14-36-25(33)16-2-8-19(29)9-3-16/h2-13,22-24,28H,14H2,1H3/t22-,23-,24-,28-/m1/s1
• InChIKey: PWENFUAUZHQOQD-CBUXHAPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R)-2-(acetyloxy)-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]oxolan-3-yl 4-chlorobenzoate
• IUPAC传统名: (2S,3R,4R,5R)-2-(acetyloxy)-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]oxolan-3-yl 4-chlorobenzoate
• 别名: β-D-Ribofuranose 1-Acetate 2,3,5-Tris(4-chlorobenzoate); 1-O-Acetyl 2,3,5-Tri-O-p-chlorobenzoyl-β-D-ribofuranoside

登记号

• CAS号: 144084-01-5
• PubChem SID: 162253645
• PubChem CID: 10416267

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.4369545
• LogD (pH = 7.4): 7.4369545
• Log P: 7.4369545
• 摩尔折射率: 142.9928 cm^3
• 极化性: 56.72469 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: White Solid
• 熔点: 142-143°C

详细说明

Toronto Research Chemicals - A189525

Used in the synthesis of Clitocine.

参考文献

• Moss, R., et al.: J. Med. Chem., 31, 786 (1988)