ethyl 2,2-bis(ethoxycarbonyl)-4-(1-adamantyl)butanoate | 136586-91-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: ethyl 2,2-bis(ethoxycarbonyl)-4-(1-adamantyl)butanoate
• 英文别名: triethyl 3-(1-adamantyl)propane-1,1,1-tricarboxylate
• CAS: 136586-91-9
• 化学式: C₂₂H₃₄O₆
• 分子量: 394.508
• InChiKey: OBHYPYYGFHCPTI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.66
• 重原子数：
  28.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  78.9
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  ethyl 2,2-bis(ethoxycarbonyl)-4-(1-adamantyl)butanoate 、 三羟甲基氨基甲烷 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 12.0h， 以90%的产率得到N-<2-hydroxy-1,1-bis(hydroxymethyl)ethyl>-2,2-bis<<<2-hydroxy-1,1-bis(hydroxymethyl)ethyl>amino>carbonyl>-4-(1-adamantyl)butanamide
  参考文献：
  名称：

  Chemistry of micelles. 18. Cascade polymers: syntheses and characterization of one-directional arborols based on adamantane

  摘要：

  Several methods for the synthesis of cascade polymers (dendritic macromolecules) on adamantane have been investigated. The synthesis of two novel, branched monomers, 4-amino-4-(3-acetoxypropyl)-1,7-diacetoxyheptane and di-tert-butyl 4-amino-4-[2-(tert-butoxycarbonyl)ethyl]heptanedioate, possessing 3-fold symmetry and branches emanating from a tetrahedral carbon branch point, is described. These monomers were reacted with a monofunctional adamantane core to evaluate the reaction efficiency, ease of purification of products, and spectral characteristics.

  DOI：

  10.1021/jo00025a038
• 作为产物：
  描述：

  1-金刚烷乙醇 在 potassium carbonate 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 48.17h， 生成 ethyl 2,2-bis(ethoxycarbonyl)-4-(1-adamantyl)butanoate
  参考文献：
  名称：

  Chemistry of micelles. 18. Cascade polymers: syntheses and characterization of one-directional arborols based on adamantane

  摘要：

  Several methods for the synthesis of cascade polymers (dendritic macromolecules) on adamantane have been investigated. The synthesis of two novel, branched monomers, 4-amino-4-(3-acetoxypropyl)-1,7-diacetoxyheptane and di-tert-butyl 4-amino-4-[2-(tert-butoxycarbonyl)ethyl]heptanedioate, possessing 3-fold symmetry and branches emanating from a tetrahedral carbon branch point, is described. These monomers were reacted with a monofunctional adamantane core to evaluate the reaction efficiency, ease of purification of products, and spectral characteristics.

  DOI：

  10.1021/jo00025a038