25,27-bis(5-(4-hydroxyphenyl)pentoxy)-26,28-dihydroxy-p-tert-butylcalix[4]arene | 197796-06-8

• 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: 25,27-bis(5-(4-hydroxyphenyl)pentoxy)-26,28-dihydroxy-p-tert-butylcalix[4]arene
• 英文别名: 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-hydroxyphenyl)pentoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
• CAS: 197796-06-8
• 化学式: C₆₆H₈₄O₆
• 分子量: 973.389
• InChiKey: JZVWDXQXROOKCS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.96
• 重原子数：
  72.0
• 可旋转键数：
  14.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  99.38
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2,6-bis(bromomethyl)-4-tert-butylphenol 、 25,27-bis(5-(4-hydroxyphenyl)pentoxy)-26,28-dihydroxy-p-tert-butylcalix[4]arene 在 zinc diacetate 作用下， 以 溶剂黄146 为溶剂， 以5.5%的产率得到17,35,41,47,52,62-hexatert-butyl-3,31-dioxaundecacyclo[31.15.7.711,23.19,13.115,19.121,25.139,43.150,54.02,45.032,37.160,64]octahexaconta-1,9(67),10,12,15,17,19(66),21,23,25(58),32,34,36,39(57),40,42,45,47,50,52,54(56),60(68),61,63-tetracosaene-12,22,56,57,66,68-hexol
  参考文献：
  名称：

  Head-to-tail connected double calix[4]arenes

  摘要：

  New macrotricyclic compounds consisting of two calix[4]arene substructures connected by aliphatic chains of various length (three to five carbon atoms) between two opposite p-positions and two distal phenolic oxygens have been synthesized. Starting with p-tert-butyl-calix[4] arene, two O-protected phenolic units are attached via ether links in 1,3-position by reaction with the corresponding tosylates. After deprotection, the new calix[4]arene is formed by fragment condensation with 2,6-bisbromomethylated 4-alkylphenols. The structure of one example (8c) has been confirmed by single crystal X-ray analysis. Both calixarene parts assume the cone conformation, a molecule of acetonitrile being included in both cavities.

  DOI：

  10.1007/bf00807096
• 作为产物：
  描述：

  5,11,17,23-tetra-t-butyl-25,26,27,28-tetrahydroxycalix-4-arene 在 palladium on activated charcoal 氢气 、 potassium carbonate 作用下， 以 溶剂黄146 、 乙腈 为溶剂， 反应 42.0h， 生成 25,27-bis(5-(4-hydroxyphenyl)pentoxy)-26,28-dihydroxy-p-tert-butylcalix[4]arene
  参考文献：
  名称：

  Head-to-tail connected double calix[4]arenes

  摘要：

  New macrotricyclic compounds consisting of two calix[4]arene substructures connected by aliphatic chains of various length (three to five carbon atoms) between two opposite p-positions and two distal phenolic oxygens have been synthesized. Starting with p-tert-butyl-calix[4] arene, two O-protected phenolic units are attached via ether links in 1,3-position by reaction with the corresponding tosylates. After deprotection, the new calix[4]arene is formed by fragment condensation with 2,6-bisbromomethylated 4-alkylphenols. The structure of one example (8c) has been confirmed by single crystal X-ray analysis. Both calixarene parts assume the cone conformation, a molecule of acetonitrile being included in both cavities.

  DOI：

  10.1007/bf00807096