5,7-diisobutyryloxy-4,8-dimethylchromen-2-one

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 5,7-diisobutyryloxy-4,8-dimethylchromen-2-one
• 英文别名: 5,7-Diisobutyryloxy-4,8-dimethylchromen-2-one；[4,8-dimethyl-5-(2-methylpropanoyloxy)-2-oxochromen-7-yl] 2-methylpropanoate
• 化学式: C₁₉H₂₂O₆
• 分子量: 346.38
• InChiKey: JZQBKDUWPOPQFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  78.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5,7-二羟基-4,8-二甲基香豆素 、 异丁酸酐 在 吡啶 作用下， 反应 1.0h， 以61%的产率得到5,7-diisobutyryloxy-4,8-dimethylchromen-2-one
  参考文献：
  名称：

  Synthesis and transformations of dihydroxy-2H-1-benzopyran-2-ones

  摘要：

  Proceeding from 2,4,6-trihydroxytoluene (methylphloroglucinol) dihydroxy-2H-1-benzopyran-2-ones were prepared, and also their bromo and acyl derivatives. The structure of compounds synthesized was established, and their potential pharmacokinetic properties were estimated by means of computer simulation.

  DOI：

  10.1134/s1070428015110093

文献信息

• Synthesis and transformations of dihydroxy-2H-1-benzopyran-2-ones
  作者：S. S. Bobylev、K. I. Kobrakov、D. N. Kuznetsov、A. G. Ruchkina、A. N. Fakhrutdinov

  DOI：10.1134/s1070428015110093

  日期：2015.11

  Proceeding from 2,4,6-trihydroxytoluene (methylphloroglucinol) dihydroxy-2H-1-benzopyran-2-ones were prepared, and also their bromo and acyl derivatives. The structure of compounds synthesized was established, and their potential pharmacokinetic properties were estimated by means of computer simulation.