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

• ChemBase编号: 178950
• 分子式: C26H19Cl3O8
• 平均质量: 565.78326
• 单一同位素质量: 564.01455061
• SMILES: [C@H]1(OC(=O)c2ccc(cc2)Cl)[C@H](O[C@H](C1OC(=O)c1ccc(cc1)Cl)O)COC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)O[C@H]1[C@@H](COC(=O)c2ccc(cc2)Cl)O[C@H](C1OC(=O)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C26H19Cl3O8/c27-17-7-1-14(2-8-17)23(30)34-13-20-21(36-24(31)15-3-9-18(28)10-4-15)22(26(33)35-20)37-25(32)16-5-11-19(29)12-6-16/h1-12,20-22,26,33H,13H2/t20-,21+,22?,26-/m1/s1
• InChIKey: DOQACGDURGTKPI-CRXBVAODSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5R)-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]-2-hydroxyoxolan-3-yl 4-chlorobenzoate
• IUPAC传统名: (2R,4S,5R)-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]-2-hydroxyoxolan-3-yl 4-chlorobenzoate
• 别名: 2,3,5-Tri-O-p-chlorobenzoyl-D-ribofuranoside

登记号

• PubChem SID: 164234860
• PubChem CID: 71752703

理论计算性质

• Acid pKa: 11.317867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.9958286
• LogD (pH = 7.4): 6.9957767
• Log P: 6.995829
• 摩尔折射率: 133.8413 cm^3
• 极化性: 52.868763 Å^3
• 极化表面积: 108.36 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 Amorphous Solid
• 熔点: 60-63°C