TR9
Summary
| Name: | (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione |
| Formula: | C7 H8 O4 |
| Formal charge: | 0 |
| Formula weight: | 156.136 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione |
| OpenEye OEToolkits | 1.7.0 | (5S)-2,5-dihydroxy-3-methyl-cyclohex-2-ene-1,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(O)=C(C(=O)C(O)C1)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(O)C(=O)C[C@H](O)C1=O |
| SMILES | CACTVS | 3.370 | CC1=C(O)C(=O)C[CH](O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=C(C(=O)C[C@@H](C1=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=C(C(=O)CC(C1=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H8O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4,8,11H,2H2,1H3/t4-/m0/s1 |
| InChIKey | InChI | 1.03 | CWBLUSPNRBEFNW-BYPYZUCNSA-N |
