2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(5-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
Chemical Structure Depiction of
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(5-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(5-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
Compound characteristics
| Compound ID: | 8002-8110 |
| Compound Name: | 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(5-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione |
| Molecular Weight: | 419.5 |
| Molecular Formula: | C21 H25 N O6 S |
| Smiles: | CC1(C)CC(=C(C(C2C(CC(C)(C)CC2=O)=O)c2ccc([N+]([O-])=O)s2)C(C1)=O)O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.7792 |
| logD: | 0.6015 |
| logSw: | -2.9627 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 89.752 |
| InChI Key: | ISPZZBBUWYDOMS-LJQANCHMSA-N |