| 234443-16-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• CAS: 234443-16-4
• 化学式: C₄₀H₄₄O₁₃
• 分子量: 732.782
• InChiKey: NYGDUNIWGMGVMU-NOJVCHCMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.44
• 重原子数：
  53.0
• 可旋转键数：
  2.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  151.35
• 氢给体数：
  0.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  、 dimethyl (1R,8S,9S,10S,12R,13R)-11,14-dioxapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate 以60%的产率得到tetramethyl (1R,2R,3S,4R,6S,7R,8S,9S,10S,11S,18R,19R,20R,21R,22S,23R,25S,26R,27S,28S,29S,30S,50R,51R)-5,24-dioxo-34,37,40,43,46,52,53,56,57-nonaoxahexadecacyclo[26.23.1.13,26.17,22.19,20.111,18.130,50.02,27.04,25.06,23.08,21.010,19.012,17.029,51.031,49.033,47]heptapentaconta-12,14,16,31,33(47),48-hexaene-1,9,20,28-tetracarboxylate
  参考文献：
  名称：

  Building BLOCK Strategies for the Synthesis of Molecular Clefts with Inside Functionality

  摘要：

  A new general route to U-type cavity structures (molecular clefts) with inside functionality has been developed using wall extension or base/ roof assembly methods which draw upon (i) the 1,3 dipolar cycloaddition reaction between alkenes and cyclobutene epoxides (ACE coupling) or (ii) the Diels-Alder reaction of alkenes with fused dihydropyridazines (s-tetrazine coupling). In this way, functional units (e.g., crown ethers, redox active naphthalenes) have been attached stereospecifically to short-walled bis-alkenes 1-5 to produce cavity structure 6-10 with top of-wall separations (C to C) from 4.5 to 12.7 Angstrom.

  DOI：

  10.1021/ol9905396
• 作为产物：
  描述：

  丁炔二酸二甲酯 在 钌 叔丁基过氧化氢 、 甲基锂 作用下， 反应 2.0h， 生成
  参考文献：
  名称：

  Building BLOCK Strategies for the Synthesis of Molecular Clefts with Inside Functionality

  摘要：

  A new general route to U-type cavity structures (molecular clefts) with inside functionality has been developed using wall extension or base/ roof assembly methods which draw upon (i) the 1,3 dipolar cycloaddition reaction between alkenes and cyclobutene epoxides (ACE coupling) or (ii) the Diels-Alder reaction of alkenes with fused dihydropyridazines (s-tetrazine coupling). In this way, functional units (e.g., crown ethers, redox active naphthalenes) have been attached stereospecifically to short-walled bis-alkenes 1-5 to produce cavity structure 6-10 with top of-wall separations (C to C) from 4.5 to 12.7 Angstrom.

  DOI：

  10.1021/ol9905396