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)-
1H-3a,6-Methanoazulene-3-carboxylicacid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-
16203-25-1
C15H22O2
234.33398
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
- 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, 2,3β
- 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 |