2-butyl-5-methyl-3-(3-methyl-4-(pent-1-en-2-yl)-2-(4-phenylbut-1-en-2-yl)cyclopenta-1,3-dien-1-yl)-4-(pent-1-en-2-yl)-6-(4-phenylbut-1-en-2-yl)-1,3a-dihydropentalene | 124857-20-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-butyl-5-methyl-3-(3-methyl-4-(pent-1-en-2-yl)-2-(4-phenylbut-1-en-2-yl)cyclopenta-1,3-dien-1-yl)-4-(pent-1-en-2-yl)-6-(4-phenylbut-1-en-2-yl)-1,3a-dihydropentalene
• CAS: 124857-20-1
• 化学式: C₃₈H₄₁N₃O₈
• 分子量: 667.759
• InChiKey: YLPBCRFNFYBLDI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.43
• 重原子数：
  49.0
• 可旋转键数：
  14.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  129.28
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  2-butyl-5-methyl-3-(3-methyl-4-(pent-1-en-2-yl)-2-(4-phenylbut-1-en-2-yl)cyclopenta-1,3-dien-1-yl)-4-(pent-1-en-2-yl)-6-(4-phenylbut-1-en-2-yl)-1,3a-dihydropentalene 、 二苯基环丙烯酮 以 苯 为溶剂， 反应 6.0h， 以75%的产率得到5-[4-((1S,5S,6R)-6-Benzyloxycarbonyl-1-ethoxycarbonyl-5-methyl-4-oxo-2,3-diphenyl-bicyclo[3.1.0]hex-2-en-6-yl)-1-butyl-1H-imidazol-2-yl]-3-methyl-1H-pyrrole-2,4-dicarboxylic acid 4-benzyl ester 2-ethyl ester
  参考文献：
  名称：

  Reaction of pyrrolo[1,2-c]imidazole mesomeric betaines with diphenylcyclopropenone derivatives

  摘要：

  The cyloaddition reactions of title mesomeric betaines to diphenylcyclopropenone and diphenylcyclopropenethione have been studied. Cycloadditions lead to either 2(1H)-pyridone, 2(1H)-pyridinethione, or bicyclo[3.1.0]hex-3-en-2-one derivatives. Formation of the bicyclo[3.1.0]hex-3-en-2-ones is highly stereoselective with exclusive formation of C-6 exo-alkoxycarbonyl or the exo-acetyl diastereoisomer. Diphenylcyclopropenone and its thione enriched with C-13 at both the 2- and 3-positions were prepared and used to determine the structures of the cycloaddition products. Possible mechanistic pathways for these reactions are considered and compared with previous postulated mechanisms for the cycloadditions of cyclopropenones to N-heterocycles and enamines.

  DOI：

  10.1021/jo00001a023
• 作为产物：
  描述：

  4-Benzyloxycarbonyl-2-ethoxycarbonyl-5-formyl-3-methyl-pyrrol 、 正丁胺 以 苯 为溶剂， 反应 2.0h， 以38%的产率得到2-butyl-5-methyl-3-(3-methyl-4-(pent-1-en-2-yl)-2-(4-phenylbut-1-en-2-yl)cyclopenta-1,3-dien-1-yl)-4-(pent-1-en-2-yl)-6-(4-phenylbut-1-en-2-yl)-1,3a-dihydropentalene
  参考文献：
  名称：

  Synthesis and 1,3-dipolar cycloaddition reactions of novel heteropentalene mesomeric betaines, pyrrolo[1,2-c]imidazole mesomeric betaines

  摘要：

  DOI：

  10.1021/jo00290a022