Benzoic acid (3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-5-(3-trifluoromethyl-phenyl)-pent-1-enyl]-hexahydro-cyclopenta[b]furan-5-yl ester | 294856-03-4

• 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: Benzoic acid (3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-5-(3-trifluoromethyl-phenyl)-pent-1-enyl]-hexahydro-cyclopenta[b]furan-5-yl ester
• 英文别名: [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• CAS: 294856-03-4
• 化学式: C₂₆H₂₃F₃O₅
• 分子量: 472.461
• InChiKey: UMCVXVYWDAZQTR-PBQODQECSA-N

物化性质

• 沸点：
  600.7±55.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Benzoic acid (3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-5-(3-trifluoromethyl-phenyl)-pent-1-enyl]-hexahydro-cyclopenta[b]furan-5-yl ester 在 lithium aluminium tetrahydride 、 (-)-(S)-BINAL-H 作用下， 以 四氢呋喃 为溶剂， 生成 Benzoic acid (3aR,4R,5R,6aS)-4-[(E)-(S)-3-hydroxy-5-(3-trifluoromethyl-phenyl)-pent-1-enyl]-2-oxo-hexahydro-cyclopenta[b]furan-5-yl ester
  参考文献：
  名称：

  Synthesis and in vitro evaluation of human FP-receptor selective prostaglandin analogues

  摘要：

  The in vitro evaluation of a series of saturated prostaglandins revealed that compounds with omega chain aromatic rings retain nanomolar potency for the human prostaglandin F receptor (hFP receptor), exemplified by compound 8. In contrast, the double bonds are required for activity in the series with an acyclic omega chain as in PGF(2 alpha). (C) 2000 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(00)00273-0
• 作为产物：
  描述：

  3-(3-三氟甲基苯基)丙酸 在 甲醇 、 正丁基锂 、 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 乙二醇二甲醚 为溶剂， 生成 Benzoic acid (3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-5-(3-trifluoromethyl-phenyl)-pent-1-enyl]-hexahydro-cyclopenta[b]furan-5-yl ester
  参考文献：
  名称：

  Synthesis and in vitro evaluation of human FP-receptor selective prostaglandin analogues

  摘要：

  The in vitro evaluation of a series of saturated prostaglandins revealed that compounds with omega chain aromatic rings retain nanomolar potency for the human prostaglandin F receptor (hFP receptor), exemplified by compound 8. In contrast, the double bonds are required for activity in the series with an acyclic omega chain as in PGF(2 alpha). (C) 2000 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(00)00273-0