1,4,12,15-tetrakis-acetoxymethyl-6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-hexaoxadibenzo[a,j]cyclooctadecene | 478704-69-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 1,4,12,15-tetrakis-acetoxymethyl-6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-hexaoxadibenzo[a,j]cyclooctadecene
• CAS: 478704-69-7
• 化学式: C₃₂H₄₀O₁₄
• 分子量: 648.661
• InChiKey: KXBSJYMTBZQEID-UHFFFAOYSA-N

物化性质

• 熔点：
  130-130.5 °C
• 沸点：
  728.7±60.0 °C(Predicted)
• 密度：
  1.209±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  46.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  160.58
• 氢给体数：
  0.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  1,4,12,15-tetrakis-acetoxymethyl-6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-hexaoxadibenzo[a,j]cyclooctadecene 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 1.0h， 以97%的产率得到1,4,12,15-tetrakis-hydroxymethyl-6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-hexaoxadibenzo[a,j]cyclooctadecene
  参考文献：
  名称：

  A Unique Spherical Molecular Host with D_2d Symmetry. A Novel Intramolecular Kinetic Equilibrium in Metal Ion Complexation between Two Crown Ethers

  摘要：

  [GRAPHICS]A spherical host with D-2d symmetry consisting of a tetrathia[3.3.3.3]paracyclophane and two 18-crown-6 moieties was synthesized. Its crystal structure shows a central cavity with a diameter of 1.96 Angstrom and a depth of 6.75 Angstrom. A Na+ ion could rest in the cavity center but prefers core binding to external binding in one of the crown units. An intramolecular kinetic equilibrium was reached with the Na+ ion switching between the two crown units with an energy barrier of 14.1 +/- 3 kcal/mol.

  DOI：

  10.1021/ol026780t
• 作为产物：
  描述：

  3,6-二(吗啉基甲基)邻苯二酚 在 氢氧化钾 、 sodium acetate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 95.0h， 生成 1,4,12,15-tetrakis-acetoxymethyl-6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-hexaoxadibenzo[a,j]cyclooctadecene
  参考文献：
  名称：

  A Unique Spherical Molecular Host with D_2d Symmetry. A Novel Intramolecular Kinetic Equilibrium in Metal Ion Complexation between Two Crown Ethers

  摘要：

  [GRAPHICS]A spherical host with D-2d symmetry consisting of a tetrathia[3.3.3.3]paracyclophane and two 18-crown-6 moieties was synthesized. Its crystal structure shows a central cavity with a diameter of 1.96 Angstrom and a depth of 6.75 Angstrom. A Na+ ion could rest in the cavity center but prefers core binding to external binding in one of the crown units. An intramolecular kinetic equilibrium was reached with the Na+ ion switching between the two crown units with an energy barrier of 14.1 +/- 3 kcal/mol.

  DOI：

  10.1021/ol026780t