FDK
Summary
| Name: | (1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
| Formula: | C7 H12 O5 |
| Formal charge: | 0 |
| Formula weight: | 176.167 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7-/m0/s1 |
| InChIKey | InChI | 1.03 | PJPGMULJEYSZBS-AXMZGBSTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | OCC1=C[CH](O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1=C([C@@H]([C@@H]([C@H]([C@H]1O)O)O)O)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1=C(C(C(C(C1O)O)O)O)CO |
