[(4S,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl acetate

• ChemBase编号: 866349
• 分子式: C15H26O6
• 平均质量: 302.36334
• 单一同位素质量: 302.17293855
• SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](COC(=O)C)OC(O1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](COC(=O)C)OC(O1)(C)C
• InChI: InChI=1S/C15H26O6/c1-10(16)18-9-12-7-11(19-15(5,6)20-12)8-13(17)21-14(2,3)4/h11-12H,7-9H2,1-6H3/t11-,12+/m1/s1
• InChIKey: NGABCYSYENPREI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: [(4S,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl acetate
• IUPAC传统名: [(4S,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl acetate
• 别名: (4R-cis)-6-[(乙酰氧基)甲基]-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯; (4R-Cis)-6-[(acetyloxy)Methyl]-2,2-diMethyl-1,3-dioxane-4-acetic acid,1,1-diMethylethyl ester

登记号

• CAS号: 154026-95-6

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3391125
• LogD (pH = 7.4): 1.3391125
• Log P: 1.3391125
• 摩尔折射率: 75.7689 cm^3
• 极化性: 30.62362 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true