40,52,55,58-Tetrapropyl-3,5,9,15,19,21,25,31,35,37,45,47-dodecaoxatridecacyclo[37.15.3.110,14.126,30.143,49.02,17.06,56.07,38.018,53.022,51.023,48.033,44.034,41]hexaconta-1,6(56),7(38),10,12,14(60),17,22,26(59),27,29,33,39(57),41,43,48,50,53-octadecaene

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 40,52,55,58-Tetrapropyl-3,5,9,15,19,21,25,31,35,37,45,47-dodecaoxatridecacyclo[37.15.3.110,14.126,30.143,49.02,17.06,56.07,38.018,53.022,51.023,48.033,44.034,41]hexaconta-1,6(56),7(38),10,12,14(60),17,22,26(59),27,29,33,39(57),41,43,48,50,53-octadecaene
• 化学式: C₆₀H₆₀O₁₂
• 分子量: 973.129
• InChiKey: JXMMFRVXHWOEQR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.6
• 重原子数：
  72
• 可旋转键数：
  8
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  111
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  1,21,23,25-tetrapropyl-7,11,5,28-tetrakis(bromomethyl)-2,20:13,19-methano-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,5-d']bis[1,3]benzodioxocine 、 间苯二酚 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以17%的产率得到40,52,55,58-Tetrapropyl-3,5,9,15,19,21,25,31,35,37,45,47-dodecaoxatridecacyclo[37.15.3.110,14.126,30.143,49.02,17.06,56.07,38.018,53.022,51.023,48.033,44.034,41]hexaconta-1,6(56),7(38),10,12,14(60),17,22,26(59),27,29,33,39(57),41,43,48,50,53-octadecaene
  参考文献：
  名称：

  Small Cavitands Specifically Binding a Water Molecule

  摘要：

  Three new C-2v cavitands based on resorcin[4]arene bind water specifically at low temperature in CD2Cl2 or CDCl3 due to their complementarity to water as well as the solvophobic interaction. The averaged AHdegrees and ASdegrees values are -2.3 kcal mol(-1) and -128 cal mol(-1) K-1, which gave the averaged -AGdegrees of 1.9 kcal mol(-1) at -50degreesC in water saturated CD2Cl2.

  DOI：

  10.1021/ol036206x

文献信息

• Ihm, Chaesang; Kim, Minkyu; Ihm, Hyejae, Journal of the Chemical Society. Perkin Transactions 2 (2001), 1999, # 8, p. 1569 - 1575
  作者：Ihm, Chaesang、Kim, Minkyu、Ihm, Hyejae、Paek, Kyungsoo

  DOI：——

  日期：——
• Small Cavitands Specifically Binding a Water Molecule
  作者：Chaesang Ihm、Youngyong In、Youngja Park、Kyungsoo Paek

  DOI：10.1021/ol036206x

  日期：2004.2.1

  Three new C-2v cavitands based on resorcin[4]arene bind water specifically at low temperature in CD2Cl2 or CDCl3 due to their complementarity to water as well as the solvophobic interaction. The averaged AHdegrees and ASdegrees values are -2.3 kcal mol(-1) and -128 cal mol(-1) K-1, which gave the averaged -AGdegrees of 1.9 kcal mol(-1) at -50degreesC in water saturated CD2Cl2.