4PW
Summary
| Name: | Levoglucosan |
| Synonyms: | (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol |
| Formula: | C6 H10 O5 |
| Formal charge: | 0 |
| Formula weight: | 162.141 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(C2OC(C1O)OC2)O |
| InChI | InChI | 1.03 | InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 |
| InChIKey | InChI | 1.03 | TWNIBLMWSKIRAT-VFUOTHLCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1C2C(C(C(C(O1)O2)O)O)O |
