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

• ChemBase编号: 795785
• 分子式: C21H21ClO5
• 平均质量: 388.84144
• 单一同位素质量: 388.10775145
• SMILES: c1(C(=O)O[C@@H]2[C@H](OC(C2)Cl)COC(=O)c2ccc(cc2)C)ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)OC[C@H]1OC(C[C@@H]1OC(=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-PAMZHZACSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-5-chloro-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
• IUPAC传统名: (2R,3S)-5-chloro-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
• 别名: (2R,3S)-5-chloro-2-(((4-Methylbenzoyl)oxy)Methyl)tetrahydrofuran-3-yl 4-Methylbenzoate

登记号

• CAS号: 3601-89-6

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

产品相关信息

• 纯度: 98%