OGS
Summary
| Name: | 4-octylphenyl 6-O-sulfo-alpha-D-glucopyranoside |
| Formula: | C20 H32 O9 S |
| Formal charge: | 0 |
| Formula weight: | 448.528 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-octylphenyl 6-O-sulfo-alpha-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-(4-octylphenoxy)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(C(O)C(O)C(Oc1ccc(cc1)CCCCCCCC)OC2COS(=O)(O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H32O9S/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)28-20-19(23)18(22)17(21)16(29-20)13-27-30(24,25)26/h9-12,16-23H,2-8,13H2,1H3,(H,24,25,26)/t16-,17-,18+,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | YVWGSDRSYRDYCF-OBKDMQGPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCc1ccc(O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1 |
| SMILES | CACTVS | 3.385 | CCCCCCCCc1ccc(O[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]2O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCc1ccc(cc1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCc1ccc(cc1)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O |
