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W07

Summary
Name:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
Formula:C24 H34 O5
Formal charge:0
Formula weight:402.524 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
OpenEye OEToolkits1.7.6(2S)-3-[4-[2-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(C)C)CC(O)CO
InChIInChI1.03InChI=1S/C24H34O5/c1-23(2,3)22(27)16-29-21-12-8-18(9-13-21)24(4,5)17-6-10-20(11-7-17)28-15-19(26)14-25/h6-13,19,22,25-27H,14-16H2,1-5H3/t19-,22-/m0/s1
InChIKeyInChI1.03NSXHQTLHHLJUGK-UGKGYDQZSA-N
SMILES_CANONICALCACTVS3.370CC(C)(C)[C@@H](O)COc1ccc(cc1)C(C)(C)c2ccc(OC[C@@H](O)CO)cc2
SMILESCACTVS3.370CC(C)(C)[CH](O)COc1ccc(cc1)C(C)(C)c2ccc(OC[CH](O)CO)cc2
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C)[C@H](COc1ccc(cc1)C(C)(C)c2ccc(cc2)OC[C@H](CO)O)O
SMILESOpenEye OEToolkits1.7.6CC(C)(C)C(COc1ccc(cc1)C(C)(C)c2ccc(cc2)OCC(CO)O)O

219140

PDB entries from 2024-05-01

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