RT2
Summary
| Name: | Tofogliflozin |
| Formula: | C22 H26 O6 |
| Formal charge: | 0 |
| Formula weight: | 386.438 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},3'~{S},4'~{S},5'~{S},6'~{R})-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1~{H}-2-benzofuran-3,2'-oxane]-3',4',5'-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | VWVKUNOPTJGDOB-AANPDWTMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1ccc(Cc2ccc3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3c2)cc1 |
| SMILES | CACTVS | 3.385 | CCc1ccc(Cc2ccc3CO[C]4(O[CH](CO)[CH](O)[CH](O)[CH]4O)c3c2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1ccc(cc1)Cc2ccc3c(c2)[C@]4([C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1ccc(cc1)Cc2ccc3c(c2)C4(C(C(C(C(O4)CO)O)O)O)OC3 |
