methyl 3,5-bis(acetoxymethyl)-2,4,6-tris(dodecyloxy)benzoate | 530112-32-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 3,5-bis(acetoxymethyl)-2,4,6-tris(dodecyloxy)benzoate
• 英文别名: Methyl 3,5-bis(acetyloxymethyl)-2,4,6-tridodecoxybenzoate
• CAS: 530112-32-4
• 化学式: C₅₀H₈₈O₉
• 分子量: 833.243
• InChiKey: SKZVWMHIEJWJEZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.8
• 重原子数：
  59
• 可旋转键数：
  44
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  methyl 3,5-bis(acetoxymethyl)-2,4,6-tris(dodecyloxy)benzoate 在 氢氧化钾 作用下， 以 异丙醇 为溶剂， 反应 8.0h， 以90%的产率得到methyl 3,5-bis(hydroxymethyl)-2,4,6-tris(dodecyloxy)benzoate
  参考文献：
  名称：

  A Folded, Secondary Structure in Step-Growth Oligomers from Covalently Linked, Crowded Aromatics

  摘要：

  This study delineates general methods to create a new class of folded oligomers by covalently attaching overcrowded aromatics to each other. Crucial to observing the secondary structure in these oligomers was the employment of C-shaped linkers. These linkers preorganize the strands to form intramolecular hydrogen bonds. In solution, one- and two-dimensional H-1 NMR data show well-defined columnar conformations. The side chains in these oligomers are critical for the secondary structure to emerge in solution. Using tris (dodecyloxy) phen ethyl side chains in combination with tert-butyl side chains in the terminal subunit provides a soluble trimer and prevents intermolecular association above millimolar concentrations. This new folding motif, formed through a synergy between hydrogen bonds and pi-stacking, is so robust that even dimers have secondary structure in solution.

  DOI：

  10.1021/ja034001d
• 作为产物：
  描述：

  methyl 2,4,6-tris(dodecyloxy)benzoate 在 溶剂黄146 、 zinc(II) chloride 作用下， 生成 methyl 3,5-bis(acetoxymethyl)-2,4,6-tris(dodecyloxy)benzoate
  参考文献：
  名称：

  A Folded, Secondary Structure in Step-Growth Oligomers from Covalently Linked, Crowded Aromatics

  摘要：

  This study delineates general methods to create a new class of folded oligomers by covalently attaching overcrowded aromatics to each other. Crucial to observing the secondary structure in these oligomers was the employment of C-shaped linkers. These linkers preorganize the strands to form intramolecular hydrogen bonds. In solution, one- and two-dimensional H-1 NMR data show well-defined columnar conformations. The side chains in these oligomers are critical for the secondary structure to emerge in solution. Using tris (dodecyloxy) phen ethyl side chains in combination with tert-butyl side chains in the terminal subunit provides a soluble trimer and prevents intermolecular association above millimolar concentrations. This new folding motif, formed through a synergy between hydrogen bonds and pi-stacking, is so robust that even dimers have secondary structure in solution.

  DOI：

  10.1021/ja034001d