1-Methyl-9-oxo-3,3a,4,5,6,7,8,9-octahydro-2H-cyclopentacyclooctene-4-carboxylic acid | 201030-30-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-Methyl-9-oxo-3,3a,4,5,6,7,8,9-octahydro-2H-cyclopentacyclooctene-4-carboxylic acid
• CAS: 201030-30-0
• 化学式: C₁₃H₁₈O₃
• 分子量: 222.284
• InChiKey: XSILWLHMGFRPBM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.56
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  54.37
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  重氮甲烷 、 1-Methyl-9-oxo-3,3a,4,5,6,7,8,9-octahydro-2H-cyclopentacyclooctene-4-carboxylic acid 生成 (3aR,4S)-1-Methyl-9-oxo-3,3a,4,5,6,7,8,9-octahydro-2H-cyclopentacyclooctene-4-carboxylic acid methyl ester 、 (3aR,4R)-1-Methyl-9-oxo-3,3a,4,5,6,7,8,9-octahydro-2H-cyclopentacyclooctene-4-carboxylic acid methyl ester
  参考文献：
  名称：

  Regiochemistry of intramolecular photocycloaddition of 1,3-dioxin-4-ones tethered through the ketal carbon

  摘要：

  1,3-Dioxin-4-one photosubstrates were prepared by condensation of alkenones with ketoesters or formyl Meldrum's Acid. The resulting dioxinones contained enone and alkene chromophores, linked through the ketal carbon of the dioxinone ring. The dioxinones were irradiated and the regiochemistry of the photoproducts was established. Substrates with a two carbon tether gave head to head products, while substrates with a three or four carbon tether gave predominantly head to tail products. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10381-1
• 作为产物：
  描述：

  5-已烯-2-酮 在 lithium hydroxide 、 三氟乙酸 、 三氟乙酸酐 作用下， 以 二甲基亚砜 、 丙酮 、 乙腈 为溶剂， 生成 1-Methyl-9-oxo-3,3a,4,5,6,7,8,9-octahydro-2H-cyclopentacyclooctene-4-carboxylic acid
  参考文献：
  名称：

  Regiochemistry of intramolecular photocycloaddition of 1,3-dioxin-4-ones tethered through the ketal carbon

  摘要：

  1,3-Dioxin-4-one photosubstrates were prepared by condensation of alkenones with ketoesters or formyl Meldrum's Acid. The resulting dioxinones contained enone and alkene chromophores, linked through the ketal carbon of the dioxinone ring. The dioxinones were irradiated and the regiochemistry of the photoproducts was established. Substrates with a two carbon tether gave head to head products, while substrates with a three or four carbon tether gave predominantly head to tail products. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10381-1