XZJ
Summary
| Name: | {(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate |
| Synonyms: | AJH-836 |
| Formula: | C22 H38 O5 |
| Formal charge: | 0 |
| Formula weight: | 382.534 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},4~{E})-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxidanylidene-oxolan-2-yl]methyl 2,2-dimethylpropanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC(CC(C)C)C[C@H]=C1C(=O)OC(C1)(CO)COC(C(C)(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | XKEOGEXDEKIDNA-XROMRFNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CC(C/C=C/1C[C@@](CO)(COC(=O)C(C)(C)C)OC/1=O)CC(C)C |
| SMILES | CACTVS | 3.385 | CC(C)CC(CC=C1C[C](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C/C=C/1\C[C@@](OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(CC=C1CC(OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C |
