4-Hydroxy-7-methyl-7,8-dihydro-6-oxa-1-thia-cyclopenta[b]naphthalen-5-one | 530101-51-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 4-Hydroxy-7-methyl-7,8-dihydro-6-oxa-1-thia-cyclopenta[b]naphthalen-5-one
• 英文别名: 4-Hydroxy-7-methyl-7,8-dihydrothieno[2,3-g]isochromen-5-one
• CAS: 530101-51-0
• 化学式: C₁₂H₁₀O₃S
• 分子量: 234.276
• InChiKey: JHJGIAPGWFBDOK-UHFFFAOYSA-N

物化性质

• 沸点：
  499.2±45.0 °C(Predicted)
• 密度：
  1.412±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  74.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-Hydroxy-7-methyl-7,8-dihydro-6-oxa-1-thia-cyclopenta[b]naphthalen-5-one 、 碘甲烷 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 生成 3,4-dihydro-3-methyl-9-methoxy-1-oxo-1H-[1]benzothieno[5,6-c]pyran
  参考文献：
  名称：

  Application of directed metallation in synthesis. Part 3: Studies in the synthesis of (±)-semivioxanthin and its analogues

  摘要：

  The synthesis of several analogues of (+/-)-semivioxanthin including five thiophene analogues, using directed metalation are reported. The strategy consisted of the synthesis of functionalized naphthalene or benzo[b]thiophene as building blocks followed by annelation of the pyrone. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)01599-5
• 作为产物：
  描述：

  N,N-diethyl-4-methoxy-6-allyl-2-tert-butyldimethylsilylbenzo[b]thiophene-5-carboxamide 在 盐酸 作用下， 以 水 为溶剂， 反应 55.0h， 生成 4-Hydroxy-7-methyl-7,8-dihydro-6-oxa-1-thia-cyclopenta[b]naphthalen-5-one
  参考文献：
  名称：

  Application of directed metallation in synthesis. Part 3: Studies in the synthesis of (±)-semivioxanthin and its analogues

  摘要：

  The synthesis of several analogues of (+/-)-semivioxanthin including five thiophene analogues, using directed metalation are reported. The strategy consisted of the synthesis of functionalized naphthalene or benzo[b]thiophene as building blocks followed by annelation of the pyrone. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)01599-5