B89
Summary
| Name: | (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one |
| Synonyms: | tepraloxydim |
| Formula: | C17 H24 Cl N O4 |
| Formal charge: | 0 |
| Formula weight: | 341.83 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one |
| OpenEye OEToolkits | 1.6.1 | (5S)-2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethyl-carbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | Cl[C@H]=CCO\N=C(\C=2C(=O)CC(C1CCOCC1)CC=2O)CC |
| SMILES_CANONICAL | CACTVS | 3.352 | CC\C(=N/OC/C=C/Cl)C1=C(O)C[C@@H](CC1=O)C2CCOCC2 |
| SMILES | CACTVS | 3.352 | CCC(=NOCC=CCl)C1=C(O)C[CH](CC1=O)C2CCOCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC/C(=N\OC/C=C/Cl)/C1=C(C[C@@H](CC1=O)C2CCOCC2)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O |
| InChI | InChI | 1.03 | InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | IOYNQIMAUDJVEI-FGWLPLFYSA-N |
