5,11,23,29-tetra-tert-butyl-17,35-bis(3-carboxymethyl-1-adamantyl)calix[6]arene | 647832-67-5

• 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: 5,11,23,29-tetra-tert-butyl-17,35-bis(3-carboxymethyl-1-adamantyl)calix[6]arene
• 英文别名: 2-[3-[11,17,29,35-tetratert-butyl-23-[3-(carboxymethyl)-1-adamantyl]-37,38,39,40,41,42-hexahydroxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9(41),10,12,15,17,19(40),21(39),22,24,27(38),28,30,33,35-octadecaenyl]-1-adamantyl]acetic acid
• CAS: 647832-67-5
• 化学式: C₈₂H₁₀₀O₁₀
• 分子量: 1245.69
• InChiKey: YQXVYTOUAJRWIE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.59
• 重原子数：
  92.0
• 可旋转键数：
  6.0
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  195.98
• 氢给体数：
  8.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  5,11,23,29-tetra-tert-butyl-17,35-bis(3-carboxymethyl-1-adamantyl)calix[6]arene 在 氯化亚砜 作用下， 以 苯 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  摘要：

  Procedures have been developed for the preparation of completely and partially adamantylated calix[n]arenes (n = 5, 6) by reaction of 3-R-substituted 1-hydroxyadamantanes (R = H, 4-MeC(6)H(4), 4-MeSO(2)C(6)H(4),4-HO-3-HOCOC(6)H(3), HOCOCH(2)) with p-H-calix[n]arenes (n = 5, 6) and 5,11,23,29-tetra-tert-butylcalix[6]arene in trifluoroacetic acid. Lower- and upper-rim modification of the prepared compounds has been studied. According to the (1)H NMR data, adamantylcalix[6]arenes possessing carboxymethyl groups in the adamantane moieties are characterized by reduced conformational mobility.

  DOI：

  10.1023/a:1025541731033
• 作为产物：
  描述：

  3-羟基金刚烷-1-乙酸 、 5,11,23,29-tetra-p-tert-butylcalix[6]arene 在 三氟乙酸 作用下， 以 1,2-二氯乙烷 为溶剂， 以69%的产率得到5,11,23,29-tetra-tert-butyl-17,35-bis(3-carboxymethyl-1-adamantyl)calix[6]arene
  参考文献：
  名称：

  摘要：

  Procedures have been developed for the preparation of completely and partially adamantylated calix[n]arenes (n = 5, 6) by reaction of 3-R-substituted 1-hydroxyadamantanes (R = H, 4-MeC(6)H(4), 4-MeSO(2)C(6)H(4),4-HO-3-HOCOC(6)H(3), HOCOCH(2)) with p-H-calix[n]arenes (n = 5, 6) and 5,11,23,29-tetra-tert-butylcalix[6]arene in trifluoroacetic acid. Lower- and upper-rim modification of the prepared compounds has been studied. According to the (1)H NMR data, adamantylcalix[6]arenes possessing carboxymethyl groups in the adamantane moieties are characterized by reduced conformational mobility.

  DOI：

  10.1023/a:1025541731033