11,23-Di-tert-butyl-5,17-diethoxycarbonyl-25,26,27,28-tetrahydroxycalix<4>arene | 133908-49-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 11,23-Di-tert-butyl-5,17-diethoxycarbonyl-25,26,27,28-tetrahydroxycalix<4>arene
• 英文别名: Diethyl 11,23-ditert-butyl-25,26,27,28-tetrahydroxypentacyclo[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-5,17-dicarboxylate；diethyl 11,23-ditert-butyl-25,26,27,28-tetrahydroxypentacyclo[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-5,17-dicarboxylate
• CAS: 133908-49-3
• 化学式: C₄₂H₄₈O₈
• 分子量: 680.838
• InChiKey: KBQYISINMWSIAC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10
• 重原子数：
  50
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  134
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  11,23-Di-tert-butyl-5,17-diethoxycarbonyl-25,26,27,28-tetrahydroxycalix<4>arene 生成 5,17-diethoxycarbonyl-25,26,27,28-tetrahydroxycalix[4]arene
  参考文献：
  名称：

  5,17-Diethoxycarbonyl-25,26,27,28-tetrahydroxycalix[4]arene

  摘要：

  The title compound, diethyl 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7-(18),9,11,13(27),15,17,19(26),21,23-dodecaene-5,17-dicarboxylate, C34H32O8, a tetrahydroxy calix[4]arene, adopts an open-cone conformation in the solid state; this conformation is dictated by the presence of intramolecular O-H...O hydrogen bonding of the phenolic OH groups [O...O 2.673 (2)-2.708 (2) Angstrom]. The planes of the aromatic rings are inclined at 120.8 (1), 133.1 (1), 118.0 (1) and 128.5 (1)degrees to the plane of the methylene C atoms which link them. Self-inclusion occurs when the molecules assemble in pairs about inversion centres.

  DOI：

  10.1107/s0108270196003496
• 作为产物：
  描述：

  ethyl 3,5-bis(bromomethyl)-4-hydroxybenzoate 生成 11,23-Di-tert-butyl-5,17-diethoxycarbonyl-25,26,27,28-tetrahydroxycalix<4>arene
  参考文献：
  名称：

  5,17-Diethoxycarbonyl-25,26,27,28-tetrahydroxycalix[4]arene

  摘要：

  The title compound, diethyl 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7-(18),9,11,13(27),15,17,19(26),21,23-dodecaene-5,17-dicarboxylate, C34H32O8, a tetrahydroxy calix[4]arene, adopts an open-cone conformation in the solid state; this conformation is dictated by the presence of intramolecular O-H...O hydrogen bonding of the phenolic OH groups [O...O 2.673 (2)-2.708 (2) Angstrom]. The planes of the aromatic rings are inclined at 120.8 (1), 133.1 (1), 118.0 (1) and 128.5 (1)degrees to the plane of the methylene C atoms which link them. Self-inclusion occurs when the molecules assemble in pairs about inversion centres.

  DOI：

  10.1107/s0108270196003496

文献信息

• 5,17-Diethoxycarbonyl-25,26,27,28-tetrahydroxycalix[4]arene
  作者：V. Böhmer、G. Ferguson、O. Mogck

  DOI：10.1107/s0108270196003496

  日期：1996.8.15

  The title compound, diethyl 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7-(18),9,11,13(27),15,17,19(26),21,23-dodecaene-5,17-dicarboxylate, C34H32O8, a tetrahydroxy calix[4]arene, adopts an open-cone conformation in the solid state; this conformation is dictated by the presence of intramolecular O-H...O hydrogen bonding of the phenolic OH groups [O...O 2.673 (2)-2.708 (2) Angstrom]. The planes of the aromatic rings are inclined at 120.8 (1), 133.1 (1), 118.0 (1) and 128.5 (1)degrees to the plane of the methylene C atoms which link them. Self-inclusion occurs when the molecules assemble in pairs about inversion centres.