3,19-Dithiatetracyclo[19.2.2.05,10.012,17]pentacosa-1(24),5,7,9,12,14,16,21(25),22-nonaen-11-one | 1211107-16-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,19-Dithiatetracyclo[19.2.2.05,10.012,17]pentacosa-1(24),5,7,9,12,14,16,21(25),22-nonaen-11-one
• 英文别名: 3,19-dithiatetracyclo[19.2.2.05,10.012,17]pentacosa-1(24),5,7,9,12,14,16,21(25),22-nonaen-11-one
• CAS: 1211107-16-2
• 化学式: C₂₃H₂₀OS₂
• 分子量: 376.543
• InChiKey: KHQRFGQMPHZFHD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  26
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  67.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,19-Dithiatetracyclo[19.2.2.05,10.012,17]pentacosa-1(24),5,7,9,12,14,16,21(25),22-nonaen-11-one 在 Oxone 作用下， 以 甲醇 、 水 为溶剂， 反应 20.0h， 以89%的产率得到3,3,19,19-Tetraoxo-3lambda6,19lambda6-dithiatetracyclo[19.2.2.05,10.012,17]pentacosa-1(24),5,7,9,12,14,16,21(25),22-nonaen-11-one
  参考文献：
  名称：

  An in-Ketocyclophane

  摘要：

  Computational studies indicate that some benzophenone-capped cyclophanes should have carbonyl groups pointed directly at their basal benzene rings as a result of conformational restraints imposed by bulky groups in the linking arms of the molecules. Cyclophane 4 was prepared, and its X-ray structure shows it to be the first in-ketocyclophane.

  DOI：

  10.1021/ol9028572
• 作为产物：
  描述：

  1,4-苯二甲硫醇 、 2,2'-Bis(brommethyl)benzophenon 在 potassium hydroxide 作用下， 以 乙醇 、 苯 为溶剂， 反应 26.0h， 以13%的产率得到3,19-Dithiatetracyclo[19.2.2.05,10.012,17]pentacosa-1(24),5,7,9,12,14,16,21(25),22-nonaen-11-one
  参考文献：
  名称：

  An in-Ketocyclophane

  摘要：

  Computational studies indicate that some benzophenone-capped cyclophanes should have carbonyl groups pointed directly at their basal benzene rings as a result of conformational restraints imposed by bulky groups in the linking arms of the molecules. Cyclophane 4 was prepared, and its X-ray structure shows it to be the first in-ketocyclophane.

  DOI：

  10.1021/ol9028572

文献信息

• An <i>in</i>-Ketocyclophane
  作者：Qian Qin、Joel T. Mague、Robert A. Pascal

  DOI：10.1021/ol9028572

  日期：2010.3.5

  Computational studies indicate that some benzophenone-capped cyclophanes should have carbonyl groups pointed directly at their basal benzene rings as a result of conformational restraints imposed by bulky groups in the linking arms of the molecules. Cyclophane 4 was prepared, and its X-ray structure shows it to be the first in-ketocyclophane.