YR3
Summary
| Name: | (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol |
| Synonyms: | (2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol |
| Formula: | C28 H42 O5 |
| Formal charge: | 0 |
| Formula weight: | 458.63 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol |
| OpenEye OEToolkits | 1.5.0 | (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]propane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)CC(O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2 |
| SMILES | CACTVS | 3.341 | CCC(CC)(c1ccc(OC[CH](O)CO)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC(CC)(c1ccc(c(c1)C)OC[C@H](CO)O)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(CC)(c1ccc(c(c1)C)OCC(CO)O)c2ccc(c(c2)C)OCC(C(C)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | AIKLCYAFOOBGEV-OZXSUGGESA-N |
