9,12,15,18,30,33,36,39-octaoxapentacyclo-[38.2.2.2^5,8.2^19,22.2^26,29]-pentaconta-1(42),3,5,7,19,21,23,26,28,40,43,45,47,49-tetradecaene-2,25-dione | 650625-46-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 9,12,15,18,30,33,36,39-octaoxapentacyclo-[38.2.2.2^5,8.2^19,22.2^26,29]-pentaconta-1(42),3,5,7,19,21,23,26,28,40,43,45,47,49-tetradecaene-2,25-dione
• CAS: 650625-46-0
• 化学式: C₄₂H₄₄O₁₀
• 分子量: 708.805
• InChiKey: QWRGFAILDPEXDW-OGBZJDJUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.77
• 重原子数：
  52.0
• 可旋转键数：
  0.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  107.98
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  9,12,15,18,30,33,36,39-octaoxapentacyclo-[38.2.2.2^5,8.2^19,22.2^26,29]-pentaconta-1(42),3,5,7,19,21,23,26,28,40,43,45,47,49-tetradecaene-2,25-dione 以 氯仿 为溶剂， 反应 0.5h， 以81%的产率得到9,12,15,18,30,33,36,39-octaoxaheptacyclo-[38.2.2.2^5,8.2^19,22.2^26,29.0^2,25.0^3,24]-pentaconta-1(42),5,7,19,21,26,28,40,43,45,47,49-dodecaene-4,23-dione
  参考文献：
  名称：

  Photocycloaddition of chalcones to yield cyclobutyl ditopic cyclophanes

  摘要：

  The intramolecular photocycloaddition of chalcones to give cyclobutanes has proved to be a fast and convenient method to shrink a cyclophane ring to a tricyclic system, in order to prepare potential ditopic receptors. X-Ray results confirm the previously indicated structure for the cyclobutanes 2a (n=1, m=1), in which the cyclization occurs by a head-to-head syn ring closure. NMR results indicate that the same process occurs for the cyclobutanes 2b (n=2, m=2) and 2c (n=1, m=3). (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2003.10.026
• 作为产物：
  描述：

  三乙二醇二(对甲苯磺酸酯) 在 sodium hydroxide 、 potassium carbonate 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 120.0h， 生成 9,12,15,18,30,33,36,39-octaoxapentacyclo-[38.2.2.2^5,8.2^19,22.2^26,29]-pentaconta-1(42),3,5,7,19,21,23,26,28,40,43,45,47,49-tetradecaene-2,25-dione
  参考文献：
  名称：

  Photocycloaddition of chalcones to yield cyclobutyl ditopic cyclophanes

  摘要：

  The intramolecular photocycloaddition of chalcones to give cyclobutanes has proved to be a fast and convenient method to shrink a cyclophane ring to a tricyclic system, in order to prepare potential ditopic receptors. X-Ray results confirm the previously indicated structure for the cyclobutanes 2a (n=1, m=1), in which the cyclization occurs by a head-to-head syn ring closure. NMR results indicate that the same process occurs for the cyclobutanes 2b (n=2, m=2) and 2c (n=1, m=3). (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2003.10.026