ethyl (3S)-3-(benzoyloxy)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate

• ChemBase编号: 165903
• 分子式: C17H20F2O6
• 平均质量: 358.3339064
• 单一同位素质量: 358.1227948
• SMILES: C1[C@H]([C@H](OC(=O)c2ccccc2)C(F)(C(=O)OCC)F)OC(O1)(C)C
• Canonical SMILES: CCOC(=O)C([C@H]([C@H]1COC(O1)(C)C)OC(=O)c1ccccc1)(F)F
• InChI: InChI=1S/C17H20F2O6/c1-4-22-15(21)17(18,19)13(12-10-23-16(2,3)25-12)24-14(20)11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: OMWGKDXWCKGRHY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (3S)-3-(benzoyloxy)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate
• IUPAC传统名: ethyl (3S)-3-(benzoyloxy)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate
• 别名: 2-Deoxy-2,2-difluoro-4,5-O-(1-methylethylidene)-D-threo-pentonic Acid Ethyl Ester Benzoate; 2-Deoxy-2,2-difluoro-4,5-O-isopropylidene-D-threo-pentonic Acid Ethyl Ester Benzoate

登记号

• CAS号: 143234-92-8
• PubChem SID: 162260036
• PubChem CID: 15673512

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4041839
• LogD (pH = 7.4): 3.4041839
• Log P: 3.4041839
• 摩尔折射率: 82.6358 cm^3
• 极化性: 32.400887 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol

详细说明

Toronto Research Chemicals - D232820

Intermediate in the preparation of ribose sugar derivatives.