4-methyl-8-(1'-methylpropyl)furano[2,3-h]2H-chromen-2-one | 838841-34-2

• 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: 4-methyl-8-(1'-methylpropyl)furano[2,3-h]2H-chromen-2-one
• 英文别名: 2H-Furo[2,3-h]-1-benzopyran-2-one, 4-methyl-8-(1-methylpropyl)-；8-butan-2-yl-4-methylfuro[2,3-h]chromen-2-one
• CAS: 838841-34-2
• 化学式: C₁₆H₁₆O₃
• 分子量: 256.301
• InChiKey: VZOQPXINMPHLTO-UHFFFAOYSA-N

物化性质

• 沸点：
  395.9±37.0 °C(Predicted)
• 密度：
  1.172±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  39.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-氯-3-甲基戊-1-炔 在 potassium carbonate 、 potassium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-methyl-8-(1'-methylpropyl)furano[2,3-h]2H-chromen-2-one
  参考文献：
  名称：

  Thermal Ring Closure Reaction of 4‐Methyl‐7‐(1,1‐Disubstituted Propyn‐2‐Yloxy)Chromen‐2‐Ones: The Effects of the Substituents at Propargylic Position on Reactivity and Products

  摘要：

  The thermal ring closure of 4-methyl-7-(1,1-disubstituted propyn-2-yloxy)chromen-2-ones (1) with gem-dihydro- or dimethyl-group at the propargylic position was carried out at high temperature such as refluxing in N,N-diethylaniline and resulted in the analogues of 4-methyl-2H-pyrano[6,5-h]2H-chromen-2-one (2). As the substituents at the propargylic position became bulkier, this ring closure could occur in much milder conditions such as refluxing in acetone or stirring in DMF at 80-90degreesC. The five-membered products, 4-methyl-furano [2,3-h]2H-chromen-2-ones (3) gradually became the main products.

  DOI：

  10.1081/scc-200043203