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5KF

Summary
Name:4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
Formula:C21 H24 O3
Formal charge:0
Formula weight:324.413 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
OpenEye OEToolkits1.9.24-[[(3S)-3-(2-hydroxyethyl)cyclohexylidene]-(4-hydroxyphenyl)methyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1ccc(cc1)\C(=C2\CCCC(C2)CCO)c3ccc(cc3)O
InChIInChI1.03InChI=1S/C21H24O3/c22-13-12-15-2-1-3-18(14-15)21(16-4-8-19(23)9-5-16)17-6-10-20(24)11-7-17/h4-11,15,22-24H,1-3,12-14H2/t15-/m1/s1
InChIKeyInChI1.03VAVQANAFORJBCW-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385OCC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
SMILESCACTVS3.385OCC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(ccc1C(=C2CCC[C@@H](C2)CCO)c3ccc(cc3)O)O
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1C(=C2CCCC(C2)CCO)c3ccc(cc3)O)O

224201

PDB entries from 2024-08-28

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