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

• ChemBase编号: 164674
• 分子式: C26H18Cl4O7
• 平均质量: 584.22892
• 单一同位素质量: 581.98066364
• SMILES: [C@@H]1(C([C@H](O[C@H]1Cl)COC(=O)c1ccc(cc1)Cl)OC(=O)c1ccc(cc1)Cl)OC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)OC1[C@@H](COC(=O)c2ccc(cc2)Cl)O[C@H]([C@H]1OC(=O)c1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C26H18Cl4O7/c27-17-7-1-14(2-8-17)24(31)34-13-20-21(36-25(32)15-3-9-18(28)10-4-15)22(23(30)35-20)37-26(33)16-5-11-19(29)12-6-16/h1-12,20-23H,13H2/t20-,21?,22+,23-/m1/s1
• InChIKey: XVLSIQHWHHLLPV-FJPMACBPSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,4S,5S)-5-chloro-3,4-bis(4-chlorobenzoyloxy)oxolan-2-yl]methyl 4-chlorobenzoate
• IUPAC传统名: [(2R,4S,5S)-5-chloro-3,4-bis(4-chlorobenzoyloxy)oxolan-2-yl]methyl 4-chlorobenzoate
• 别名: β-D-Ribofuranosyl Chloride Tris(4-chlorobenzoate); Chloro 2,3,5-Tri-O-p-chlorobenzoyl-β-D-ribofuranoside

登记号

• PubChem SID: 162258809
• PubChem CID: 46783421

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 8.189588
• LogD (pH = 7.4): 8.189588
• Log P: 8.189588
• 摩尔折射率: 137.3789 cm^3
• 极化性: 54.09626 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 10
• 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: 114-115°C