Acetic acid (4aS,10aS)-7-acetoxy-8-isopropyl-1,1,4a-trimethyl-4-oxo-1,4,4a,9,10,10a-hexahydro-phenanthren-2-yl ester | 1059624-66-6

• 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
• 英文名称: Acetic acid (4aS,10aS)-7-acetoxy-8-isopropyl-1,1,4a-trimethyl-4-oxo-1,4,4a,9,10,10a-hexahydro-phenanthren-2-yl ester
• 英文别名: [(4bS,8aS)-7-acetyloxy-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-9,10-dihydro-8aH-phenanthren-2-yl] acetate
• CAS: 1059624-66-6
• 化学式: C₂₄H₃₀O₅
• 分子量: 398.499
• InChiKey: NIWHJFCTVIIALA-YADARESESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Acetic acid (4aS,10aS)-7-acetoxy-8-isopropyl-1,1,4a-trimethyl-4-oxo-1,4,4a,9,10,10a-hexahydro-phenanthren-2-yl ester 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 反应 10.0h， 以5 mg的产率得到Acetic acid (4bS,8aS)-1-isopropyl-4b,8,8-trimethyl-5-oxo-4b,5,8,8a,9,10-hexahydro-phenanthren-2-yl ester
  参考文献：
  名称：

  Three New Diterpenes, 1,3-Dioxototarol, Isototarolenone, and 1-Oxo-3.BETA.-hydroxytotarol, from the Roots of Juniperus chinensis LINN.

  摘要：

  Six totarol derivatives were isolated from the extract of the root of Juniperus chinensis LINN. Three known components were identified as totarol, totarolone, and 7-oxototarol. The structures of three new totarol derivatives, 1, 3-dioxototarol, isototarolenone, and 1-oxo-3β-hydroxytotarol, were elucidated on the basis of spectral data and chemical transformation.

  DOI：

  10.1248/cpb.42.1774
• 作为产物：
  描述：

  乙酸异丙烯酯 、 1,3-dioxototarol 在 对甲苯磺酸 作用下， 反应 3.0h， 以80%的产率得到Acetic acid (4aS,10aS)-7-acetoxy-8-isopropyl-1,1,4a-trimethyl-4-oxo-1,4,4a,9,10,10a-hexahydro-phenanthren-2-yl ester
  参考文献：
  名称：

  Three New Diterpenes, 1,3-Dioxototarol, Isototarolenone, and 1-Oxo-3.BETA.-hydroxytotarol, from the Roots of Juniperus chinensis LINN.

  摘要：

  Six totarol derivatives were isolated from the extract of the root of Juniperus chinensis LINN. Three known components were identified as totarol, totarolone, and 7-oxototarol. The structures of three new totarol derivatives, 1, 3-dioxototarol, isototarolenone, and 1-oxo-3β-hydroxytotarol, were elucidated on the basis of spectral data and chemical transformation.

  DOI：

  10.1248/cpb.42.1774