2,2-dimethyl-8-(1,1-dimethylheptyl)-3,3a,4,5-tetrahydro-2H-pyrano[4,3,2-de]benzopyran-5-one | 88463-93-8

• 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
• 英文名称: 2,2-dimethyl-8-(1,1-dimethylheptyl)-3,3a,4,5-tetrahydro-2H-pyrano[4,3,2-de]benzopyran-5-one
• 英文别名: 7,7-dimethyl-11-(2-methyloctan-2-yl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one
• CAS: 88463-93-8
• 化学式: C₂₂H₃₂O₃
• 分子量: 344.494
• InChiKey: HAJWRPOGRWXGBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl-8-(1,1-dimethylheptyl)-3,3a,4,5-tetrahydro-2H-pyrano[4,3,2-de]benzopyran-5-one 以66%的产率得到
  参考文献：
  名称：

  EGGLER, JAMES F.;JOHNSON, MICHAEL R.;SHERMAN, LAWRENCE

  摘要：

  DOI：
• 作为产物：
  描述：

  dl-5-Benzyloxy-4-ethoxycarbonylmethyl-4-hydroxy-2,2-dimethyl-7-(1,1-dimethylheptyl)-3,4-dihydro-2H-benzopyran 生成 2,2-dimethyl-8-(1,1-dimethylheptyl)-3,3a,4,5-tetrahydro-2H-pyrano[4,3,2-de]benzopyran-5-one
  参考文献：
  名称：

  EGGLER, JAMES F.;JOHNSON, MICHAEL R.;SHERMAN, LAWRENCE

  摘要：

  DOI：

文献信息

• Bicyclic benzo fused compounds
  申请人：Pfizer Inc.

  公开号：US04486428A1

  公开（公告）日：1984-12-04

  Bicyclic fused benzenoid compounds of the formula ##STR1## and pharmaceutically acceptable cationic and acid addition salts thereof, where M is O, CH.sub.2 or NR.sub.6 ; R.sub.6 is hydrogen, formyl, carbobenzyloxy or certain carboalkoxyalkyl, alkanoyl, alkyl, aralkyl or aralkylcarbonyl groups; A' is: (1) A where one of A and B is hydrogen such that when A is hydrogen, B is C(R.sub.2 R.sub.3)(CH.sub.2).sub.f Q and f is 1 or 2; when B is hydrogen, A is C(R.sub.2 R.sub.3)(CH.sub.2).sub.f Q and f is 0 or 1, when taken together A and OR.sub.1 form a lactone or certain derivatives thereof; (2) A' is ##STR2## (3) A' is Q.sub.3 ; Q is CO.sub.2 R.sub.7, COR.sub.8, C(OH)R.sub.8 R.sub.9, CN, CONR.sub.12 R.sub.13, CH.sub.2 NR.sub.12 R.sub.13, CH.sub.2 NHCOR.sub.14, CH.sub.2 NHSO.sub.2 R.sub.17 or 5-tetrazoyl; Q.sub.3 is ##STR3## 5-tetrazolyl, CH.sub.2 CONHCOR.sub.7, COOH or certain ester, amide, carboximido or sulfonimido derivatives thereof, CONHOH, CONHCONH.sub.2, or COCH.sub.2 Q.sub.4 where Q.sub.4 is CN or COOH or certain esters thereof; R.sub.1 is hydrogen, benzyl or certain acyl groups; R.sub.4 is hydrogen, certain alkyl or certain aralkyl groups; R.sub.5 is hydrogen or certain alkyl groups; Z is (C.sub.1 -C.sub.9)alkylene, optionally interrupted by O, S, SO or SO.sub.2 ; and W is hydrogen, methyl, certain aryl or cycloalkyl groups; useful in mammals as analgesics, tranquilizers, antiemetic agents, diuretics, anticonvulsants, antidiarrheals, antitussives, in treatment of glaucoma, and intermediates therefore.

  公式为##STR1##的双环融合苯类化合物及其药学上可接受的阳离子和酸盐，其中M为O、CH.sub.2或NR.sub.6；R.sub.6为氢、甲酰基、羟甲基苄氧基或某些羧烷氧基烷基、烷酰基、烷基、芳基烷基或芳基烷基羰基基团；A'为：(1) A，其中A和B中的一个为氢，使得当A为氢时，B为C(R.sub.2 R.sub.3)(CH.sub.2).sub.f Q且f为1或2；当B为氢时，A为C(R.sub.2 R.sub.3)(CH.sub.2).sub.f Q且f为0或1，当A和OR.sub.1一起形成内酯或其某些衍生物时；(2) A'为##STR2##(3) A'为Q.sub.3；Q为CO.sub.2 R.sub.7、COR.sub.8、C(OH)R.sub.8 R.sub.9、CN、CONR.sub.12 R.sub.13、CH.sub.2 NR.sub.12 R.sub.13、CH.sub.2 NHCOR.sub.14、CH.sub.2 NHSO.sub.2 R.sub.17或5-四唑基；Q.sub.3为##STR3##5-四唑基、CH.sub.2 CONHCOR.sub.7、COOH或其某些酯、酰胺、羧酰亚胺或磺酰亚胺衍生物，CONHOH、CONHCONH.sub.2或COCH.sub.2 Q.sub.4，其中Q.sub.4为CN或COOH或其某些酯；R.sub.1为氢、苄基或某些酰基；R.sub.4为氢、某些烷基或某些芳基烷基；R.sub.5为氢或某些烷基；Z为(C.sub.1-C.sub.9)烷基，可由O、S、SO或SO.sub.2中断；W为氢、甲基、某些芳基或环烷基；在哺乳动物中作为镇痛剂、镇静剂、止吐剂、利尿剂、抗癫痫药、止泻药、镇咳剂、治疗青光眼和其中间体。
• EGGLER, JAMES F.;JOHNSON, MICHAEL R.;MELVIN, LAWRENCE S. (JR)
  作者：EGGLER, JAMES F.、JOHNSON, MICHAEL R.、MELVIN, LAWRENCE S. (JR)

  DOI：——

  日期：——
• EGGLER, J. F.;JOHNSON, M. R.;MELVIN, L. S.
  作者：EGGLER, J. F.、JOHNSON, M. R.、MELVIN, L. S.

  DOI：——

  日期：——
• EGGLER, JANIES F.;JOHNSON, R.;MELVIN, LAWRENCE S. , JR.
  作者：EGGLER, JANIES F.、JOHNSON, R.、MELVIN, LAWRENCE S. , JR.

  DOI：——

  日期：——
• US4486428A
  申请人：——

  公开号：US4486428A

  公开（公告）日：1984-12-04