3-<3-<3-<3-(Hydroxymethyl)-5-tert-butylsalicyl>-5-tert-butylsalicyl>-5-tert-butylsalicyl>-5-tert-butyl-2-hydroxybenzyl Alcohol | 85097-22-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 3-<3-<3-<3-(Hydroxymethyl)-5-tert-butylsalicyl>-5-tert-butylsalicyl>-5-tert-butylsalicyl>-5-tert-butyl-2-hydroxybenzyl Alcohol
• 英文别名: 3-[3-[3-[3-(hydroxymethyl)-5-tert-butylsalicyl]-5-tert-butylsalicyl]-5-tert-butylsalicyl]-2-hydroxy-5-tert-butylbenzylalcohol；3-(3-{3-[3-(Hydroxymethyl)-5-tert-butylsalicyl]-5-tert-butylsalicyl}-5-tert-butylsalicyl)-5-tert-butyl-2-hydroxybenzyl Alcohol；4-Tert-butyl-2-[[5-tert-butyl-3-[[5-tert-butyl-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-2-hydroxyphenyl]methyl]-6-[[5-tert-butyl-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]phenol
• CAS: 85097-22-9
• 化学式: C₄₅H₆₀O₆
• 分子量: 696.968
• InChiKey: NJNLDLNDDDPMFM-UHFFFAOYSA-N

物化性质

• 熔点：
  139-140 °C
• 沸点：
  751.2±55.0 °C(Predicted)
• 密度：
  1.131±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  12.3
• 重原子数：
  51
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  121
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-<3-<3-<3-(Hydroxymethyl)-5-tert-butylsalicyl>-5-tert-butylsalicyl>-5-tert-butylsalicyl>-5-tert-butyl-2-hydroxybenzyl Alcohol 以 xylene 为溶剂， 反应 4.0h， 以96%的产率得到4-叔丁基二高氧杯[4]芳烃
  参考文献：
  名称：

  Calixarenes. 10. Oxacalixarenes

  摘要：

  DOI：

  10.1021/jo00157a033
• 作为产物：
  描述：

  聚合甲醛 、 2-<3-<3-(5-tert-Butylsalicyl)-5-tert-butylsalicyl>-5-tert-butylsalicyl>-4-tert-butylphenol 在 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 48.0h， 以48.5%的产率得到3-<3-<3-<3-(Hydroxymethyl)-5-tert-butylsalicyl>-5-tert-butylsalicyl>-5-tert-butylsalicyl>-5-tert-butyl-2-hydroxybenzyl Alcohol
  参考文献：
  名称：

  Calixarenes. 10. Oxacalixarenes

  摘要：

  DOI：

  10.1021/jo00157a033

文献信息

• Facile syntheses of homothia- and homoazacalixarenes
  作者：Kazuaki Ito、Takanori Nagai、Yoshihiro Ohba、Tyo Sone

  DOI：10.1002/jhet.5570370516

  日期：2000.9

  2-ethanedithiol in high yields. In contrast, the simi lar reactions of the trimers with 1,3-propanedithiol instead of 1,2-ethanedithiol gave 1:1 macrocycles, hexahomodithiacalix[3]arenes, in good yields. Homoazacalixarenes were also prepared from the analogous reactions using piperazines. These macrocycles adopt a cone-like form as a preferable conformation in solution.

  从双（氯甲基）苯酚甲醛三聚体与1,2-乙二硫醇的2：2环化反应中，可以方便地制备出十ahomoththiacalix [6]芳烃。相反，三聚体与1，3-丙二硫酚而不是1，2-乙二硫醇的相似反应产生了1：1大环，即六高二硫杂杯[3]芳烃，收率很高。还使用哌嗪从类似的反应中制备了高氮杂二氮杂芳烃。这些大环化合物采用锥状形式作为溶液中的优选构象。
• Syntheses of Chiral Homoazacalix[4]arenes Incorporating Amino Acid Residues:  Molecular Recognition for Racemic Quaternary Ammonium Ions
  作者：Kazuaki Ito、Motoyoshi Noike、Atsushi Kida、Yoshihiro Ohba

  DOI：10.1021/jo020300u

  日期：2002.10.1

  Chiral calixarene analogues incorporating amino acid residues into the macrocyclic rings were prepared from the cyclization reactions of bis(chloromethyl)phenol-formaldehyde tetramer with amino acid methyl ester in moderate yields. The macrocycles form a chiral concavity, which is induced by the chiral transmission from the point chirality of the amino acid residues to the phenol-formaldehyde tetramer

  通过双（氯甲基）苯酚甲醛四聚体与氨基酸甲酯的环化反应，以中等收率制备了将氨基酸残基掺入大环的手性杯芳烃类似物。大环形成手性凹度，其由氨基酸残基的点手性向苯酚-甲醛四聚体单元的手性传递引起。由于阳离子-π相互作用，大环具有足够的π碱性腔，可以包含季铵离子，并且可以在1H NMR分析中用作外消旋铵离子的移位剂。
• Syntheses of Chiral Calixarene Analog Incorporating Amino Acid Residues: Molecular Recognition for a Racemic Ammonium Ion by the Macrocycles
  作者：Kazuaki Ito、Atsushi Kida、Yoshihiro Ohba、Tyo Sone

  DOI：10.1246/cl.1998.1221

  日期：1998.12

  Chiral calixarene analog incorporating amino acid residues into macrocyclic rings was prepared. The macrocycles form a chiral concave, which is induced by the chiral transmission from the amino acid to the phenol-formaldehyde tetramer unit through the hydrogen bonds. Molecular recognition for a chiral ammonium ion by the macrocycles was investigated.

  制备了将氨基酸残基掺入大环中的手性杯芳烃类似物。大环形成手性凹面，这是由氨基酸通过氢键手性传递到苯酚-甲醛四聚体单元引起的。研究了大环对手性铵离子的分子识别。
• The first synthesis and properties of hexahomotriazacalix[3]arene
  作者：Hiroyuki Takemura、Kazuhisa Yoshimura、Islam Ullah Khan、Teruo Shinmyozu、Takahiko Inazu

  DOI：10.1016/0040-4039(92)89029-c

  日期：1992.9

  The reaction between 2,6-bis(hydroxylmethyl)-4-methylphenol and benzylamine afforded N,N',N''-tribenzyl-6,15,24-trimethyl-9,18,27-trihydroxy-2,11,20-triaza[3.3.3]metacyclophanes.
• Acid-Catalyzed Formation of Hexahomooxacalix[3]arenes
  作者：Mijan Miah、Nikolai N. Romanov、Peter J. Cragg

  DOI：10.1021/jo025597a

  日期：2002.5.1

  The role of acid catalysis in oxacalix[3]arene synthesis has been investigated, A range of acids were used to optimize the yield of tert-butyloxacalix[3]arene, the most efficient being p-toluenesulfonic acid, which, with local symmetry complementary with that of the lower rim of the calixarene, provides a templating effect.