DS3
Summary
| Name: | 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid |
| Formula: | C30 H44 O5 |
| Formal charge: | 0 |
| Formula weight: | 484.667 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid |
| OpenEye OEToolkits | 1.7.2 | 5-[4-[3-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCCOc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC |
| InChI | InChI | 1.03 | InChI=1S/C30H44O5/c1-8-30(9-2,23-13-15-25(21(3)18-23)34-17-11-10-12-28(32)33)24-14-16-26(22(4)19-24)35-20-27(31)29(5,6)7/h13-16,18-19,27,31H,8-12,17,20H2,1-7H3,(H,32,33)/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | CWFBRPYCPUENQV-MHZLTWQESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2 |
| SMILES | CACTVS | 3.370 | CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCC(CC)(c1ccc(c(c1)C)OCCCCC(=O)O)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC(CC)(c1ccc(c(c1)C)OCCCCC(=O)O)c2ccc(c(c2)C)OCC(C(C)(C)C)O |
