| 1228435-84-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 3,4-二氢香豆素
• CAS: 1228435-84-4
• 化学式: C₂₂H₂₂O₇
• 分子量: 398.412
• InChiKey: UNBKULZGLZNRHD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.11
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  80.29
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  在 四(三苯基膦)钯 作用下， 以 甲苯 为溶剂， 以90%的产率得到3-allyl-5,7-dimethoxy-4-(3-methoxyphenyl)chroman-2-one
  参考文献：
  名称：

  Mechanistic Origin of the Stereodivergence in Decarboxylative Allylation

  摘要：

  A stereochemical test has been used to probe the mechanism of decarboxylative allylation. This probe suggests that the mechanism of DcA reactions can change based on the substitution pattern at the alpha-carbon of the nucleophile; however, reaction via stabilized malonate nucleophiles is the lower energy pathway. Lastly, this mechanistic proposal has predictive power and can be used to explain chemoselectivities in decarboxylative reactions that were previously confounding.

  DOI：

  10.1021/ol101042x
• 作为产物：
  描述：

  Methyl 5,7-dimethoxy-4-(3-methoxyphenyl)-2-oxo-3,4-dihydrochromene-3-carboxylate 、 烯丙醇 在 4-二甲氨基吡啶 作用下， 以 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Mechanistic Origin of the Stereodivergence in Decarboxylative Allylation

  摘要：

  A stereochemical test has been used to probe the mechanism of decarboxylative allylation. This probe suggests that the mechanism of DcA reactions can change based on the substitution pattern at the alpha-carbon of the nucleophile; however, reaction via stabilized malonate nucleophiles is the lower energy pathway. Lastly, this mechanistic proposal has predictive power and can be used to explain chemoselectivities in decarboxylative reactions that were previously confounding.

  DOI：

  10.1021/ol101042x