2,4-二乙酰基-5-羟基-5-甲基-3-(4-乙基苯基)环己酮 | 1005127-57-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2,4-二乙酰基-5-羟基-5-甲基-3-(4-乙基苯基)环己酮
• 英文名称: 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-ethylphenyl)cyclohexanone
• 英文别名: 2,4-Diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexanone；2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
• CAS: 1005127-57-0
• 化学式: C₁₉H₂₄O₄
• mdl: MFCD03295131
• 分子量: 316.397
• InChiKey: KRBJNKWHYJLNPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  71.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,4-二乙酰基-5-羟基-5-甲基-3-(4-乙基苯基)环己酮 在 吗啉 、 potassium hydroxide 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 25.0h， 生成 2-{[7-acetyl-4-cyano-8-(4-ethylphenyl)-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-3-yl]sulfanyl}acetamide
  参考文献：
  名称：

  Multicomponent synthesis of 3-(alkylsulfanyl)-8-aryl(hetaryl)-7-acetyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles

  摘要：

  Multicomponent condensation of 3-aryl(hetaryl)-2,4-diacetyl-5-hydroxy-5-methylcyclohexanones with 2-cyanoethanethioamide and alkylating agents in the presence of morpholine afforded 3-(alkylsulfanyl)-8-aryl(hetaryl)-7-acetyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles, 1-[1-amino-6-aryl(hetaryl)-8-hydroxy-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-7-yl]ethanones, and 3,3'-[ethane-1,2-diylbis( sulfanediyl)]bis[7-acetyl-6-hydroxy-1,6-dimethyl-8-(furan-2-yl)-5,6,7,8-tetrahydroisoquinolin-4-carbonitrile].

  DOI：

  10.1134/s1070428015070210

文献信息

• Synthesis of 1H-pyrazolo[3,4-c]isoquinolin-1-ones by the condensation of cyclohexanone derivatives with 3-amino-1-phenyl-1H-pyrazol-5(4H)-one
  作者：V. D. Dyachenko、S. M. Sukach

  DOI：10.1134/s1070363212020211

  日期：2012.2

  The synthesis of 1H-pyrazolo[3,4-c]isoquinolin-1-ones was carried out by reacting 3-aryl(heteryl)-2,4-diacetyl-5-hydroxy-5-methylcyclohexanones with 3-amino-1-phenyl-1H-pyrazol-5(4H)-one. The structure of the 7-acetyl-2,4,6,7,8,9-hexahydro-8-hydroxy-5,8-dimethyl-2-phenyl-6-(fur-2-yl)-1H-pyrazolo[3,4-c]isoquinolin-1-one obtained was proved by X-ray diffraction analysis.
• Multicomponent synthesis of 3-(alkylsulfanyl)-8-aryl(hetaryl)-7-acetyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles
  作者：S. M. Sukach、V. D. Dyachenko

  DOI：10.1134/s1070428015070210

  日期：2015.7

  Multicomponent condensation of 3-aryl(hetaryl)-2,4-diacetyl-5-hydroxy-5-methylcyclohexanones with 2-cyanoethanethioamide and alkylating agents in the presence of morpholine afforded 3-(alkylsulfanyl)-8-aryl(hetaryl)-7-acetyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles, 1-[1-amino-6-aryl(hetaryl)-8-hydroxy-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-7-yl]ethanones, and 3,3'-[ethane-1,2-diylbis( sulfanediyl)]bis[7-acetyl-6-hydroxy-1,6-dimethyl-8-(furan-2-yl)-5,6,7,8-tetrahydroisoquinolin-4-carbonitrile].