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NHC

Summary
Name:(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Synonyms:Cantharidic acid
Formula:C10 H14 O5
Formal charge:0
Formula weight:214.215 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
OpenEye OEToolkits1.5.0(1R,4S,5R,6S)-5,6-dimethyl-7-oxabicyclo[2.2.1]heptane-5,6-dicarboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C1(C(C(=O)O)(C)C2OC1CC2)C
SMILES_CANONICALCACTVS3.341C[C@]1([C@H]2CC[C@H](O2)[C@]1(C)C(O)=O)C(O)=O
SMILESCACTVS3.341C[C]1([CH]2CC[CH](O2)[C]1(C)C(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O
SMILESOpenEye OEToolkits1.5.0CC1(C2CCC(C1(C)C(=O)O)O2)C(=O)O
InChIInChI1.03InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-
InChIKeyInChI1.03NMTNUQBORQILRK-XCVPVQRUSA-N

221051

PDB entries from 2024-06-12

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