A1D90
Summary
| Name: | (5~{R},6~{R})-6-[(~{E})-5-[(2~{S},3~{S},5~{S})-5-(2-hydroxyethyl)-3,5-dimethyl-oxolan-2-yl]-3-methyl-2-oxidanylidene-pent-3-enyl]-5-propyl-oxane-2,4-dione |
| 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 | (5~{R},6~{R})-6-[(~{E})-5-[(2~{S},3~{S},5~{S})-5-(2-hydroxyethyl)-3,5-dimethyl-oxolan-2-yl]-3-methyl-2-oxidanylidene-pent-3-enyl]-5-propyl-oxane-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H34O6/c1-5-6-16-18(25)12-21(26)27-20(16)11-17(24)14(2)7-8-19-15(3)13-22(4,28-19)9-10-23/h7,15-16,19-20,23H,5-6,8-13H2,1-4H3/b14-7+/t15-,16-,19-,20+,22+/m0/s1 |
| InChIKey | InChI | 1.06 | MVJVJKSGEMISOL-KHRHQXNTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H]1[C@@H](CC(=O)C(/C)=C/C[C@@H]2O[C@](C)(CCO)C[C@@H]2C)OC(=O)CC1=O |
| SMILES | CACTVS | 3.385 | CCC[CH]1[CH](CC(=O)C(C)=CC[CH]2O[C](C)(CCO)C[CH]2C)OC(=O)CC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H]1[C@H](OC(=O)CC1=O)CC(=O)/C(=C/C[C@H]2[C@H](C[C@@](O2)(C)CCO)C)/C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1C(OC(=O)CC1=O)CC(=O)C(=CCC2C(CC(O2)(C)CCO)C)C |
