A1D9Z
Summary
| Name: | (2~{R},3~{R})-4-oxidanyl-3-propyl-2-[(3~{E},6~{S},7~{S},9~{E})-3,7,9-trimethyl-6,11-bis(oxidanyl)-2-oxidanylidene-undeca-3,9-dienyl]-2,3-dihydropyran-6-one |
| Formula: | C22 H34 O6 |
| Formal charge: | 0 |
| Formula weight: | 394.502 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R})-4-oxidanyl-3-propyl-2-[(3~{E},6~{S},7~{S},9~{E})-3,7,9-trimethyl-6,11-bis(oxidanyl)-2-oxidanylidene-undeca-3,9-dienyl]-2,3-dihydropyran-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H34O6/c1-5-6-17-20(26)13-22(27)28-21(17)12-19(25)15(3)7-8-18(24)16(4)11-14(2)9-10-23/h7,9,13,16-18,21,23-24,26H,5-6,8,10-12H2,1-4H3/b14-9+,15-7+/t16-,17-,18-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | UCBTXUVTSVSRBB-MHZDCPSDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H]1[C@@H](CC(=O)/C(C)=C/C[C@H](O)[C@@H](C)C/C(C)=C/CO)OC(=O)C=C1O |
| SMILES | CACTVS | 3.385 | CCC[CH]1[CH](CC(=O)C(C)=CC[CH](O)[CH](C)CC(C)=CCO)OC(=O)C=C1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H]1[C@H](OC(=O)C=C1O)CC(=O)/C(=C/C[C@@H]([C@@H](C)C/C(=C/CO)/C)O)/C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1C(OC(=O)C=C1O)CC(=O)C(=CCC(C(C)CC(=CCO)C)O)C |
