[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 291196
• 分子式: C15H20O5
• 平均质量: 280.3163
• 单一同位素质量: 280.13107374
• SMILES: O=C(OC[C@H]1OC(C)(C)OC1)CCc1ccc(O)cc1
• Canonical SMILES: O=C(OC[C@@H]1COC(O1)(C)C)CCc1ccc(cc1)O
• InChI: InChI=1S/C15H20O5/c1-15(2)19-10-13(20-15)9-18-14(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,13,16H,5,8-10H2,1-2H3/t13-/m1/s1
• InChIKey: TWMFOGUTFPLVQZ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-hydroxyphenyl)propanoate
• 别名: (S)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-hydroxyphenyl)propanoate

登记号

• CAS号: 144256-11-1
• MDL号: MFCD11045071
• PubChem SID: 180676727
• PubChem CID: 10989611

理论计算性质

• Acid pKa: 9.505236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2798364
• LogD (pH = 7.4): 2.2765038
• Log P: 2.279879
• 摩尔折射率: 73.1784 cm^3
• 极化性: 28.958317 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%