CAX
Summary
| Name: | (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE |
| Synonyms: | (2S,4S)-ALPHA-CAMPHOLINIC ACID |
| Formula: | C10 H18 O3 |
| Formal charge: | 0 |
| Formula weight: | 186.248 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentanone |
| OpenEye OEToolkits | 1.5.0 | (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethyl-cyclopentan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(C)C(C)(C)C(CC(O)O)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C |
| SMILES | CACTVS | 3.341 | C[CH]1C(=O)C[CH](CC(O)O)C1(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1C(=O)C[C@H](C1(C)C)CC(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(=O)CC(C1(C)C)CC(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | KAXFPJKKGITBPU-RQJHMYQMSA-N |
