XVR
Summary
| Name: | (5S)-5-[(6R)-6-hydroxy-6-methyl-5-oxooctyl]furan-2(5H)-one |
| Formula: | C13 H20 O4 |
| Formal charge: | 0 |
| Formula weight: | 240.295 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-5-[(6R)-6-hydroxy-6-methyl-5-oxooctyl]furan-2(5H)-one |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[(6~{R})-6-methyl-6-oxidanyl-5-oxidanylidene-octyl]-2~{H}-furan-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CCCCC1OC(C=C1)=O)C(CC)(C)O |
| InChI | InChI | 1.03 | InChI=1S/C13H20O4/c1-3-13(2,16)11(14)7-5-4-6-10-8-9-12(15)17-10/h8-10,16H,3-7H2,1-2H3/t10-,13+/m0/s1 |
| InChIKey | InChI | 1.03 | UOBYXVHBYDUQMN-GXFFZTMASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@](C)(O)C(=O)CCCC[C@@H]1OC(=O)C=C1 |
| SMILES | CACTVS | 3.385 | CC[C](C)(O)C(=O)CCCC[CH]1OC(=O)C=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@](C)(C(=O)CCCC[C@H]1C=CC(=O)O1)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)(C(=O)CCCCC1C=CC(=O)O1)O |
