3-methyl-2,6-divanillylidene-cyclohexanone | 58161-80-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 3-methyl-2,6-divanillylidene-cyclohexanone
• 英文别名: 3-Methyl-2,6-divanillyliden-cyclohexanon；2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methylcyclohexan-1-one
• CAS: 58161-80-1
• 化学式: C₂₃H₂₄O₅
• 分子量: 380.441
• InChiKey: LHHLLEZGFGECMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.58
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  75.99
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  香草醛 、 3-甲基环己酮 在 盐酸 作用下， 生成 3-methyl-2,6-divanillylidene-cyclohexanone
  参考文献：
  名称：

  Samdahl, Journal de Pharmacie et de Chimie, 1928, vol. <8>7, p. 163,171

  摘要：

  DOI：

文献信息

• Samdahl, Journal de Pharmacie et de Chimie, 1928, vol. <8>7, p. 163,171
  作者：Samdahl

  DOI：——

  日期：——
• Structure and antitumor activity relation of 2-arylidene-4-cyclopentene-1,3-diones and 2-arylideneindan-1,3-diones
  作者：Seiichi Inayama、Katsuhiro Mamoto、Tetsuichi Shibata、Tadaaki Hirose

  DOI：10.1021/jm00225a022

  日期：1976.3

  A series of 2-arylidene-4-cyclopentene-1,3-diones and 2-arylideneindan-1,3-diones, as well as mono- and bis(arylidene substituted)cycloalkanones, was synthesized and examined for antitumor activity against ascites sarcoma-180. All the 2-arylidene-4-cyclopentene-1,3-diones and one arylideneindan-1,3-dione (where the arylidene group was either a hydroxybenzylidene or substituted hydroxybenzylidene) exhibited a high degree of activity. Among both types of 1,3-diones and 3-methoxy-4-hydroxybenzylidene derivatives were found to possess the greatest potency, while all the mono- and bis(arylidene)cycloalkanones were found to be inactive.