Eucannabinolide | 38458-58-1
Eucannabinolide
Eucannabinolide
38458-58-1
C22H28O8
420.45300
名称和标识符
InChIKey |
XYPJAWWDSQFSQA-RTZOPMFNSA-N |
Inchi |
InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19+,20+/m0/s1 |
SMILES |
CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C |
别名信息
- 英文别名 -
- Eucannabinolide
-  
- 2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, [3aR-[3aR*,4R*(Z),6E,9S*,10Z,11aR*]]-
- (E)-4-Hydroxy-2-hydroxymethyl-2-butenoic acid (3aR,4R,6E,9S,10Z,11aR)-9-acetoxy-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
- Eucannabinolid
- germacranolide eucannabinolide
- Hiyodorilactone A
- Hyodorilactone A
- Schkuhrin I
- DTXSID701098813
- 2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6E,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2E)-
- C09475
- 38458-58-1
- CHEBI:5740
- NCGC00385050-01
- MEGxp0_000031
- CHEMBL4168503
- AKOS040761712
- (E)-4-Hydroxy-2-hydroxymethyl-2-butenoic acid(3ar,4r,6e,9s,10z,11ar)-9-acetoxy-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
- Q27106876
物化性质
实验特性
LogP |
1.52510 |
PSA |
119.36000 |
折射率 |
1.555 |
沸点 |
618.9°C at 760 mmHg |
蒸气压 |
0.0±4.1 mmHg at 25°C |
闪点 |
211.5°C |
颜色与性状 |
Oil |
密度 |
1.26 |
计算特性
精确分子量 |
420.17800 |
氢键供体数量 |
2 |
氢键受体数量 |
8 |
可旋转化学键数量 |
7 |
同位素质量 |
420.178 |
重原子数量 |
30 |
复杂度 |
804 |
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 |
3 |
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) |
0.6 |
拓扑分子极性表面积 |
119A^2 |
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