diethyl 8,19-dioxy-5,7,9,11,16,18,20,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacene-O,O'-diacetate | 180134-61-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: diethyl 8,19-dioxy-5,7,9,11,16,18,20,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacene-O,O'-diacetate
• 英文别名: ethyl 2-[[(1S,5R,9R,16S,20S,24R,28R,35S)-22-(2-ethoxy-2-oxoethoxy)-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]oxy]acetate
• CAS: 180134-61-6
• 化学式: C₅₀H₄₂O₆
• 分子量: 738.88
• InChiKey: DPZIKOLFGDSHQA-YBLGBFPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.49
• 重原子数：
  56.0
• 可旋转键数：
  8.0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  71.06
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  diethyl 8,19-dioxy-5,7,9,11,16,18,20,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacene-O,O'-diacetate 在 cesium hydroxide 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以100%的产率得到dicesium 8,19-dioxy-5,7,9,11,16,18,20,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacene-O,O'-diacetate
  参考文献：
  名称：

  Molecular tweezers as synthetic receptors: molecular recognition of neutral and cationic aromatic substrates. A comparison between the supramolecular structures in crystal and in solution

  摘要：

  The synthesis of substituted naphthalene- and benzene-spaced tweezer molecules Ib and c and 2e-j is reported. They selectively bind electron-deficient neutral and cationic aromatic substrates. The structural parameters of the substrate-receptor complexes derived from H-1 NMR measurements in solution are in good agreement with those obtained from single-crystal structure analyses. The tweezer 2f forms a stable complex with N,N-bis-(3,5-di-tert-butylbenzyl)-4,4'-bipyridinium 14, a substituted viologen dication, that exhibits the structure of a clipped rotaxane with a wheel opened on one side. The benzene-spaced tweezer 2j shows complexation of the cesium cation Cri inside the cavity. Copyright (C) 2000 John Wiley & Sons, Ltd.

  DOI：

  10.1002/1099-1395(200010)13:10<604::aid-poc271>3.0.co;2-7
• 作为产物：
  描述：

  在 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 甲苯 为溶剂， 反应 17.0h， 以43%的产率得到diethyl 8,19-dioxy-5,7,9,11,16,18,20,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacene-O,O'-diacetate
  参考文献：
  名称：

  Klaerner, Frank-Gerrit; Benkhoff, Johannes; Boese, Roland, Angewandte Chemie, 1996, vol. 108, # 10, p. 1195 - 1198

  摘要：

  DOI：