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

• ChemBase编号: 165905
• 分子式: C10H16F2O5
• 平均质量: 254.2278464
• 单一同位素质量: 254.09658005
• SMILES: C1[C@H]([C@H](O)C(F)(C(=O)OCC)F)OC(O1)(C)C
• Canonical SMILES: CCOC(=O)C([C@H]([C@H]1COC(O1)(C)C)O)(F)F
• InChI: InChI=1S/C10H16F2O5/c1-4-15-8(14)10(11,12)7(13)6-5-16-9(2,3)17-6/h6-7,13H,4-5H2,1-3H3/t6-,7+/m1/s1
• InChIKey: OUFRYOWGFSOSEY-RQJHMYQMSA-N

名称和登记号

名称

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

登记号

• CAS号: 95058-93-8
• PubChem SID: 162260038
• PubChem CID: 13477296

理论计算性质

• Acid pKa: 11.366341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9088835
• LogD (pH = 7.4): 0.90883726
• Log P: 0.9088841
• 摩尔折射率: 52.8138 cm^3
• 极化性: 21.014221 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 5
• 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 - D232830

Intermediate in the preparation of ribose sugar derivatives.