1α,6α-7-(tert-butyl)-1,4,4-trimethyl-2-oxobicyclo[4,2,0]octane-7-carbonitrile

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1α,6α-7-(tert-butyl)-1,4,4-trimethyl-2-oxobicyclo[4,2,0]octane-7-carbonitrile
• 英文别名: (1R,6S)-7-tert-butyl-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
• 化学式: C₁₆H₂₅NO
• 分子量: 247.381
• InChiKey: BGPUMWRVCLSPIR-JGAMNIIYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-cyano-3,3-dimethylbut-1-ene 、 trimethyl-2,5,5-cyclohexene-2-one-1 以 苯 为溶剂， 反应 24.0h， 以40%的产率得到1α,6α-7-tert-butyl-3,3,6-trimethyl-5-oxobicyclo[4,2,0]octane-7-endo-carbonitrile
  参考文献：
  名称：

  Cyclohex-2-enenes 与 2-Alkylprop-2-enenitros 的光环加成

  摘要：

  The outcome of the photocycloaddition of cyclohex-2-enones to 2-alkylprop-2-enenitriles differs basically from that of the corresponding 2-alkylbut-1-en-3-ynes. While the latter afford mainly products resulting from 1,6-cyclization of the intermediate triplet alkyl-(prop-2-ynyl) 1,4-biradical, the former give only cyclobutane-carbonitriles resulting from 1,4-cyclization of the singlet alkyl-cyanoalkyl 1,4-biradical.

  DOI：

  10.1002/1522-2675(200207)85:7<2065::aid-hlca2065>3.0.co;2-s

文献信息

• Photocycloaddition of Cyclohex-2-enones to 2-Alkylprop-2-enenitriles
  作者：Lars Meyer、Bruno Elsholz、Ingo Reulecke、Kerstin Schmidt、Paul Margaretha、Pablo Wessig

  DOI：10.1002/1522-2675(200207)85:7<2065::aid-hlca2065>3.0.co;2-s

  日期：2002.7

  The outcome of the photocycloaddition of cyclohex-2-enones to 2-alkylprop-2-enenitriles differs basically from that of the corresponding 2-alkylbut-1-en-3-ynes. While the latter afford mainly products resulting from 1,6-cyclization of the intermediate triplet alkyl-(prop-2-ynyl) 1,4-biradical, the former give only cyclobutane-carbonitriles resulting from 1,4-cyclization of the singlet alkyl-cyanoalkyl 1,4-biradical.