A1I6V
Summary
| Name: | 1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone |
| Formula: | C13 H16 O3 |
| Formal charge: | 0 |
| Formula weight: | 220.264 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H16O3/c1-8-5-6-13(10(3)15,11(4)16)7-12(8)9(2)14/h5-8H,1-4H3/t8-/m1/s1 |
| InChIKey | InChI | 1.06 | STOJPEQBZJHLSX-MRVPVSSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O |
| SMILES | CACTVS | 3.385 | C[CH]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C=CC(C=C1C(=O)C)(C(=O)C)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C=CC(C=C1C(=O)C)(C(=O)C)C(=O)C |
