BA6
Summary
| Name: | (2S)-heptane-1,2,7-triol |
| Formula: | C7 H16 O3 |
| Formal charge: | 0 |
| Formula weight: | 148.2 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-heptane-1,2,7-triol |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-heptane-1,2,7-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCCCCCC(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C7H16O3/c8-5-3-1-2-4-7(10)6-9/h7-10H,1-6H2/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | CTRCJSPDRXFNNN-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCCCC[C@H](O)CO |
| SMILES | CACTVS | 3.385 | OCCCCC[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C(CC[C@@H](CO)O)CCO |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(CCC(CO)O)CCO |
