16203-25-1 (1H-3a,6-甲酰基-3-羧酸,八氢-7,7-二甲基-8-亚甲基-,(3S,3aR,6R,8aS)-,1H-3a,6-Methanoazulene-3-carboxylicacid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-)

CAS号:
16203-25-1
中文名称:
1H-3a,6-甲酰基-3-羧酸,八氢-7,7-二甲基-8-亚甲基-,(3S,3aR,6R,8aS)-
英文名称:
1H-3a,6-Methanoazulene-3-carboxylicacid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-
分子式:
C15H22O2
分子量:
234.333984851837

1H-3a,6-甲酰基-3-羧酸,八氢-7,7-二甲基-8-亚甲基-,(3S,3aR,6R,8aS)-(16203-25-1)名称与标识符

名称

英文别名:
1H-3a,6-Methanoazulene-3-carboxylicacid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-;[3S-(3alpha,3aalpha,6alpha,8aalpha)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid;(+)-Zizanoic acid;,4,5,6β,7,8,8aα-octahydro-7,7-dimethyl-8-methylene-;[3S-(3α,3aα,6α,8aα)]-oc;1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, [3S-(3α,3aα,6α,8aα)]-;1H-3aα,6-Methanoazulene-3-carboxylic acid, 2,3βKhusenic acid;Vetivenic acid;Zizanoic acid;Q27265607;BRD-K27523296-001-01-6;(3S-(3alpha,3aalpha,6alpha,8aalpha))-Octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid;SCHEMBL16982358;EINECS 240-332-5;6W12127I74;ACon0_000543;1H-3A,6-METHANOAZULENE-3-CARBOXYLIC ACID, OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-, (3S-(3.ALPHA.,3A.ALPHA.,6.ALPHA.,8A.ALPHA.))-;J14.140B;16203-25-1;[3S-(3alpha,3aalpha,6alpha,8aalpha)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-car;ACon1_002030;(3S)-2,3,4,5,6,7,8,8A.ALPHA.-OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-1H-3A.ALPHA.,6.ALPHA.-METHANOAZULENE-3.ALPHA.-CARBOXYLIC ACID;(1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid;7,7-DIMETHYL-6-METHYLENETRICYCLO(6.2.1.0(SUP 1,5))UNDECANE-2-CARBOXYLIC ACID;Zizaens?ure; Zizanoicacid;NCGC00179899-02;7,7-Dimethyl-6-methylidenetricyclo[6.2.1.0^1,5^]undecane-2-carboxylic acid;CHEBI:181165;MEGxp0_001824;7,7-dimethyl-8-methylideneoctahydro-1h-3a,6-methanoazulene-3-carboxylic acid;(3S)-2,3,4,5,6,7,8,8Aalpha-OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-1H-3Aalpha,6alpha-METHANOAZULENE-3alpha-CARBOXYLIC ACID;1H-3A,6-METHANOAZULENE-3-CARBOXYLIC ACID, OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-;AKOS040735640;1H-3aalpha,6-Methanoazulene-3-carboxylic acid, 2,3beta,4,5,6beta,7,8,8aalpha-octahydro-7,7-dimethyl-8-methylene-;1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S-(3alpha,3aalpha,6alpha,8aalpha))-;1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-;NCGC00179899-02_C15H22O2_1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-;1H-3a.alpha.,6-Methanoazulene-3-carboxylic acid, 2,3.beta.,4,5,6.beta.,7,8,8a.alpha.-octahydro-7,7-dimethyl-8-methylene-;(3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid;UNII-6W12127I74;NCGC00179899-01;SCHEMBL22946398;DTXSID90936627;NS00053908;1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, [3S-(3.alpha.,3a.alpha.,6.alpha.,8a.alpha.)]-;Epizizanoic acid;

标识符

InChIKey:
IJGMVUXEZUEDJR-RTWAVKEYSA-N
Inchi:
1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10-,11-,12-,15-/m1/s1
SMILES:
OC([C@H]1CC[C@@H]2C(=C)C(C)(C)[C@@H]3CC[C@@]21C3)=O

1H-3a,6-甲酰基-3-羧酸,八氢-7,7-二甲基-8-亚甲基-,(3S,3aR,6R,8aS)-(16203-25-1)物化性质

实验特性

  • PSA : 37.3
  • 折射率 : 1.539
  • 沸点 : 355.4°Cat760mmHg
  • 闪点 : 169.2°C
  • 密度 : 1.1

计算特性

  • 精确分子量 : 234.16206
  • 氢键供体数量 : 1
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 1
  • 同位素质量 : 234.162
  • 重原子数量 : 17
  • 复杂度 : 396
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3.6
  • 拓扑分子极性表面积 : 37.3A^2