[(2S,5S)-5-chloro-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate

• ChemBase编号: 165909
• 分子式: C21H21ClO5
• 平均质量: 388.84144
• 单一同位素质量: 388.10775145
• SMILES: C1C([C@@H](O[C@H]1Cl)COC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)OC[C@@H]1O[C@H](CC1OC(=O)c1ccc(cc1)C)Cl
• InChI: InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17?,18-,19+/m0/s1
• InChIKey: FJHSYOMVMMNQJQ-JLMCIHFGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,5S)-5-chloro-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• IUPAC传统名: [(2S,5S)-5-chloro-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• 别名: 2-Deoxy-α-L-erythro-pentofuranosyl Chloride 3,5-Bis(4-methylbenzoate); 1-Chloro-2-deoxy-3,5-di-O-toluoyl-L-ribose; Chloro-3,5-di-O-toluoyl-2-deoxy-α-L-ribofuranose; 2-Deoxy-3,5-di-O-p-toluoyl-α-L-ribofuranosyl Chloride

登记号

• CAS号: 141846-57-3
• PubChem SID: 162260042
• PubChem CID: 46780614

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.809634
• LogD (pH = 7.4): 5.809634
• Log P: 5.809634
• 摩尔折射率: 101.7142 cm^3
• 极化性: 39.64123 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 117-119°C

安全信息

• 保存条件: -20°C Freezer