PWZ
Summary
| Name: | (5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid |
| Formula: | C21 H34 O4 |
| Formal charge: | 0 |
| Formula weight: | 350.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid |
| OpenEye OEToolkits | 1.7.6 | (E)-7-[(1S,2S,3R,4R)-2-[(E,3S)-3-oxidanyloct-1-enyl]-5-oxabicyclo[2.2.1]heptan-3-yl]hept-5-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC/C=C/CC2C1OCC(C1)C2/C=C/C(O)CCCCC |
| InChI | InChI | 1.03 | InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4+,13-12+/t16-,17+,18+,19-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | DJKDIKIDYDXHDD-JVCJGEKZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCC[C@H](O)/C=C/[C@H]1[C@H]2CO[C@H](C2)[C@@H]1C\C=C\CCCC(O)=O |
| SMILES | CACTVS | 3.370 | CCCCC[CH](O)C=C[CH]1[CH]2CO[CH](C2)[CH]1CC=CCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCC[C@@H](/C=C/[C@H]1[C@@H]2C[C@H]([C@@H]1C/C=C/CCCC(=O)O)OC2)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O |
