(3aR,4R,9S,9aS)-2-(2-phenoxyphenyl)-4,9-diphenyl-3a,4,9,9a-tetrahydro-1H-4,9-methanobenzo[f]isoindole-1,3,10(2H)-trione | 1040027-95-9

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物
• 英文名称: (3aR,4R,9S,9aS)-2-(2-phenoxyphenyl)-4,9-diphenyl-3a,4,9,9a-tetrahydro-1H-4,9-methanobenzo[f]isoindole-1,3,10(2H)-trione
• CAS: 1040027-95-9
• 化学式: C₃₇H₂₅NO₄
• 分子量: 547.61
• InChiKey: URDMRDUGJBPUJY-XYXDWOMVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.45
• 重原子数：
  42.0
• 可旋转键数：
  5.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  63.68
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  N-(2-phenyloxylphenyl)maleimide 、 1,3-二苯基异苯并呋喃 以 甲苯 为溶剂， 反应 0.03h， 以95%的产率得到(3aR,4R,9S,9aS)-2-(2-phenoxyphenyl)-4,9-diphenyl-3a,4,9,9a-tetrahydro-1H-4,9-methanobenzo[f]isoindole-1,3,10(2H)-trione
  参考文献：
  名称：

  A Rigid Molecular Balance for Measuring Face-to-Face Arene−Arene Interactions

  摘要：

  A new molecular balance was developed to measure face-to-face arene-arene interactions. The balance adopts distinct folded and unfolded conformations due to restricted rotation about a C-aryl-N-imide bond. In the folded conformer, the rigid bicyclic framework enforces an offset face-to-face geometry to the exclusion of edge-to-face geometries, which was verified by X-ray crystallography. Measurement of the folded to unfolded ratio yields accurate values for the arene-arene interaction in a range of different solvents.

  DOI：

  10.1021/ol801286k