5,11,17-tris(hydroxymethyl)-25,26,27,28-tetrakis(2-ethoxyethyl)calix[4]arene | 426836-41-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5,11,17-tris(hydroxymethyl)-25,26,27,28-tetrakis(2-ethoxyethyl)calix[4]arene
• 英文别名: [25,26,27,28-tetrakis(2-ethoxyethoxy)-11,17-bis(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol
• CAS: 426836-41-1
• 化学式: C₄₇H₆₂O₁₁
• 分子量: 803.003
• InChiKey: GXAWGDVRIBHUCX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  58.0
• 可旋转键数：
  23.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  134.53
• 氢给体数：
  3.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  5,11,17-tris(hydroxymethyl)-25,26,27,28-tetrakis(2-ethoxyethyl)calix[4]arene 在 四丁基溴化铵 氯化亚砜 、 sodium carbonate 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 75.0h， 生成 5,11,17-tris(methylamine)-(N-methylpiperizine)-25,26,27,28-tetrakis-(2-ethoxyethyl)calix[4]arene
  参考文献：
  名称：

  Calix[4]arenes Linked to Multiple Bidentate N-Donors:  Potential Ligands for Synthetic Modeling of Multinuclear Metalloenzymes

  摘要：

  [GRAPHICS]A series of calix[4]arenes incorporating three or four bidentate diamines or pyridylamines attached at the "upper rim" were synthesized via practical protocols. Proof of structure was obtained in one instance by X-ray crystallography. These molecules are designed for general use as ligands for the preparation of multinuclear active site models of metalloenzymes.

  DOI：

  10.1021/ol025715g
• 作为产物：
  描述：

  5,11,17-Triformyl-25,26,27,28-tetrakis(2-ethoxyethoxy)calix<4>arene 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 以100%的产率得到5,11,17-tris(hydroxymethyl)-25,26,27,28-tetrakis(2-ethoxyethyl)calix[4]arene
  参考文献：
  名称：

  Calix[4]arenes Linked to Multiple Bidentate N-Donors:  Potential Ligands for Synthetic Modeling of Multinuclear Metalloenzymes

  摘要：

  [GRAPHICS]A series of calix[4]arenes incorporating three or four bidentate diamines or pyridylamines attached at the "upper rim" were synthesized via practical protocols. Proof of structure was obtained in one instance by X-ray crystallography. These molecules are designed for general use as ligands for the preparation of multinuclear active site models of metalloenzymes.

  DOI：

  10.1021/ol025715g