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SummaryGeometryRelated PDB entries

9G9

Summary
Name:5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)
Synonyms:Machilin A
Formula:C20 H22 O4
Formal charge:0
Formula weight:326.386 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)
OpenEye OEToolkits2.0.65-[(2~{R},3~{S})-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-1,3-benzodioxole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O3c4cc(CC(C)C(Cc2cc1OCOc1cc2)C)ccc4OC3
InChIInChI1.03InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+
InChIKeyInChI1.03QEFJURUMSHPMTC-OKILXGFUSA-N
SMILES_CANONICALCACTVS3.385C[C@H](Cc1ccc2OCOc2c1)[C@@H](C)Cc3ccc4OCOc4c3
SMILESCACTVS3.385C[CH](Cc1ccc2OCOc2c1)[CH](C)Cc3ccc4OCOc4c3
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@H](Cc1ccc2c(c1)OCO2)[C@@H](C)Cc3ccc4c(c3)OCO4
SMILESOpenEye OEToolkits2.0.6CC(Cc1ccc2c(c1)OCO2)C(C)Cc3ccc4c(c3)OCO4

222624

PDB entries from 2024-07-17

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