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SummaryGeometryRelated PDB entries

HZ3

Summary
Name:dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
Formula:C22 H18 O7
Formal charge:0
Formula weight:394.374 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
OpenEye OEToolkits1.5.0dimethyl (1R,4S)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-5,6-dicarboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC)C4=C(C(=O)OC)C2OC4C(=C2c1ccc(O)cc1)c3ccc(O)cc3
SMILES_CANONICALCACTVS3.341COC(=O)C1=C([C@H]2O[C@@H]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC
SMILESCACTVS3.341COC(=O)C1=C([CH]2O[CH]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC
SMILES_CANONICALOpenEye OEToolkits1.5.0COC(=O)C1=C([C@@H]2C(=C([C@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC
SMILESOpenEye OEToolkits1.5.0COC(=O)C1=C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC
InChIInChI1.03InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+
InChIKeyInChI1.03CRLQCBACIMUGDZ-BGYRXZFFSA-N

248942

PDB entries from 2026-02-11

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