9PY
Summary
| Name: | (2R)-2-METHYL-3-DEHYDROQUINIC ACID |
| Formula: | C8 H12 O6 |
| Formal charge: | 0 |
| Formula weight: | 204.177 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,2R,4S,5R)-2-methyl-1,4,5-tris(oxidanyl)-3-oxidanylidene-cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(C(O)(C(=O)O)CC(O)C1O)C |
| InChI | InChI | 1.03 | InChI=1S/C8H12O6/c1-3-5(10)6(11)4(9)2-8(3,14)7(12)13/h3-4,6,9,11,14H,2H2,1H3,(H,12,13)/t3-,4+,6-,8+/m0/s1 |
| InChIKey | InChI | 1.03 | YHBCRPWBCJOXAZ-MIZGGHSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1C(=O)[CH](O)[CH](O)C[C]1(O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1C(=O)C(C(CC1(C(=O)O)O)O)O |
