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5K5

Summary
Name:4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol
Formula:C23 H26 O2
Formal charge:0
Formula weight:334.451 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol
OpenEye OEToolkits1.9.24-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]-(4-hydroxyphenyl)methyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1/C(CCC2C1CCCC2)=C(/c3ccc(cc3)O)c4ccc(O)cc4
InChIInChI1.03InChI=1S/C23H26O2/c24-21-11-7-17(8-12-21)23(18-9-13-22(25)14-10-18)20-6-5-16-3-1-2-4-19(16)15-20/h7-14,16,19,24-25H,1-6,15H2/t16-,19-/m1/s1
InChIKeyInChI1.03WEMBKOCKJAUOFA-VQIMIIECSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1)C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(O)cc4
SMILESCACTVS3.385Oc1ccc(cc1)C(=C2CC[CH]3CCCC[CH]3C2)c4ccc(O)cc4
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(ccc1C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(cc4)O)O
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1C(=C2CCC3CCCCC3C2)c4ccc(cc4)O)O

227111

PDB entries from 2024-11-06

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