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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

1H-3a,6-甲酰基-3-羧酸,八氢-7,7-二甲基-8-亚甲基-,(3S,3aR,6R,8aS)-结构式图片|16203-25-1结构式图片
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)-
16203-25-1
C15H22O2
234.33398
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:1H-3a,6-甲酰基-3-羧酸,八氢-7,7-二甲基-8-亚甲基-,(3S,3aR,6R,8aS)-结构式
21764437
名称和标识符
InChIKey IJGMVUXEZUEDJR-UHFFFAOYSA-N
Inchi 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)
SMILES CC1(C)C(=C)C2C3(CC1CC3)C(C(O)=O)CC2
别名信息
- 中文别名 -
- 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
  • ,4,5,6&#946
  • ,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, 2,3&#946
  • Khusenic 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
  • Epizizanoic acid
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
专业数据库参考
PubChemId 21764437
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