HTK
Summary
| Name: | (7S)-7-hydroxy-1-phenyloctane-1,3,5-trione |
| Formula: | C14 H16 O4 |
| Formal charge: | 0 |
| Formula weight: | 248.274 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7S)-7-hydroxy-1-phenyloctane-1,3,5-trione |
| OpenEye OEToolkits | 1.7.6 | (7S)-7-oxidanyl-1-phenyl-octane-1,3,5-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccccc1)CC(=O)CC(=O)CC(O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H16O4/c1-10(15)7-12(16)8-13(17)9-14(18)11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | XVSDLQKOWGRQBE-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](O)CC(=O)CC(=O)CC(=O)c1ccccc1 |
| SMILES | CACTVS | 3.370 | C[CH](O)CC(=O)CC(=O)CC(=O)c1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](CC(=O)CC(=O)CC(=O)c1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CC(=O)CC(=O)CC(=O)c1ccccc1)O |
