X3H
Summary
| Name: | PIRONETIN |
| Formula: | C19 H34 O4 |
| Formal charge: | 0 |
| Formula weight: | 326.471 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-4-methoxy-3,5-dimethyl-2-oxidanyl-non-7-enyl]oxan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H34O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,13-17,19-20H,7,9-12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | UKUHYDSKNMYCAN-FSEPSNHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1CCC(=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C |
| SMILES | CACTVS | 3.385 | CC[CH]1CCC(=O)O[CH]1C[CH](O)[CH](C)[CH](OC)[CH](C)CC=CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H]1CCC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]([C@@H](C)C/C=C/C)OC)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1CCC(=O)OC1CC(C(C)C(C(C)CC=CC)OC)O |
