IKQ
Summary
| Name: | (6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2H-pyran-2-one |
| Formula: | C19 H22 O3 |
| Formal charge: | 0 |
| Formula weight: | 298.376 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2H-pyran-2-one |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-4-oxidanyl-2-[(~{E})-2-[(1~{R},2~{S})-2-phenylcyclohexyl]ethenyl]-2,3-dihydropyran-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C(O)CC(/C=C/C2CCCCC2c2ccccc2)O1 |
| InChI | InChI | 1.06 | InChI=1S/C19H22O3/c20-16-12-17(22-19(21)13-16)11-10-15-8-4-5-9-18(15)14-6-2-1-3-7-14/h1-3,6-7,10-11,13,15,17-18,20H,4-5,8-9,12H2/b11-10+/t15-,17+,18-/m1/s1 |
| InChIKey | InChI | 1.06 | ATBIRKHGICSWAG-FKPYVRRLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1=CC(=O)O[C@H](C1)/C=C/[C@H]2CCCC[C@@H]2c3ccccc3 |
| SMILES | CACTVS | 3.385 | OC1=CC(=O)O[CH](C1)C=C[CH]2CCCC[CH]2c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@H]2CCCC[C@@H]2/C=C/[C@H]3CC(=CC(=O)O3)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2CCCCC2C=CC3CC(=CC(=O)O3)O |
