2YB
Summary
| Name: | [(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid |
| Formula: | C29 H32 O7 S |
| Formal charge: | 0 |
| Formula weight: | 524.625 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(C)CCCOc1cc(c(c(c1)C)c2cccc(c2)COc4ccc3c(OCC3CC(=O)O)c4)C |
| InChI | InChI | 1.03 | InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | BZCALJIHZVNMGJ-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3ccc4[C@@H](COc4c3)CC(O)=O)c2 |
| SMILES | CACTVS | 3.385 | Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3ccc4[CH](COc4c3)CC(O)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(cc(c1c2cccc(c2)COc3ccc4c(c3)OC[C@H]4CC(=O)O)C)OCCCS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(cc(c1c2cccc(c2)COc3ccc4c(c3)OCC4CC(=O)O)C)OCCCS(=O)(=O)C |
