WPL
Summary
| Name: | (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid |
| Formula: | C8 H14 O5 |
| Formal charge: | 0 |
| Formula weight: | 190.194 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C8H14O5/c1-4-2-8(13,7(11)12)3-5(9)6(4)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,8-/m0/s1 |
| InChIKey | InChI | 1.03 | NMVUNDOHFYILSF-FJDLHZNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CC(CC(C1O)O)(C(=O)O)O |
