| 1203705-89-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• CAS: 1203705-89-8
• 化学式: C₂₁H₂₄Cl₂O₄
• 分子量: 411.325
• InChiKey: IXVNQKTVPVJOQO-IQVOZAENSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.34
• 重原子数：
  27.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 双(三甲基硅烷基)氨基钾 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 以77%的产率得到ethyl (1S,3R,3aS,4S,7aS)-3-(2,3-dichlorophenyl)-7a-hydroxy-7-methyl-4-prop-1-en-2-yl-3,3a,4,5-tetrahydro-1H-2-benzofuran-1-carboxylate
  参考文献：
  名称：

  Synthesis and anticancer activity of sclerophytin-inspired hydroisobenzofurans

  摘要：

  Three structurally related sets of hydroisobenzofuran analogs of sclerophytin A were prepared in three or four steps from (S)-(+)-carvone via an aldol-cycloaldol sequence. The most potent members of each set of analogs exhibited IC50's of 1-3 mu M in growth inhibitory assays against KB3 cells. The NCI 60-cell line 5-dose assay for analog 6h revealed a GI(50) = 0.148 mu M and LC50 = 9.36 mu M for the RPMI-8226 leukemia cell line, and a GI(50) = 0.552 mu M and LC50 = 26.8 mu M for the HOP-92 non-small cell lung cancer cell line. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.079
• 作为产物：
  描述：

  (5S,6S)-6-((R)-(2,3-dichlorophenyl)(hydroxy)methyl)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one 、 溴乙酸乙酯 在 2,6-二甲基吡啶 、 silver(l) oxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以83%的产率得到
  参考文献：
  名称：

  Synthesis and anticancer activity of sclerophytin-inspired hydroisobenzofurans

  摘要：

  Three structurally related sets of hydroisobenzofuran analogs of sclerophytin A were prepared in three or four steps from (S)-(+)-carvone via an aldol-cycloaldol sequence. The most potent members of each set of analogs exhibited IC50's of 1-3 mu M in growth inhibitory assays against KB3 cells. The NCI 60-cell line 5-dose assay for analog 6h revealed a GI(50) = 0.148 mu M and LC50 = 9.36 mu M for the RPMI-8226 leukemia cell line, and a GI(50) = 0.552 mu M and LC50 = 26.8 mu M for the HOP-92 non-small cell lung cancer cell line. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.079