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<compound>
  <version>1.0</version>
  <creation_date>2026-08-30 11:25:18 UTC</creation_date>
  <update_date>2026-08-30 11:25:18 UTC</update_date>
  <accession/>
  <common_name>2-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione</common_name>
  <class>SmallMolecule</class>
  <description>2-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione is a chemical compound with the formula C22H20O5. It has an average molecular weight of 364.40 g/mol.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C22H20O5</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight>364.1310737</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>77053-97-5</cas_registry_number>
  <smiles>C1C(CC(=O)C(C1=O)C(=O)CCC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4</smiles>
  <inchi>InChI=1S/C22H20O5/c23-17(8-6-14-7-9-20-21(10-14)27-13-26-20)22-18(24)11-16(12-19(22)25)15-4-2-1-3-5-15/h1-5,7,9-10,16,22H,6,8,11-13H2</inchi>
  <inchikey>OLUMRJVVZCNCBF-UHFFFAOYSA-N</inchikey>
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    <kingdom/>
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    <class/>
    <sub_class/>
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    <molecular_framework/>
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  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
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  <state/>
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  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>3</value>
    </property>
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    <property>
      <kind>mono_mass</kind>
      <value>364.1310737</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>C1C(CC(=O)C(C1=O)C(=O)CCC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C22H20O5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C22H20O5/c23-17(8-6-14-7-9-20-21(10-14)27-13-26-20)22-18(24)11-16(12-19(22)25)15-4-2-1-3-5-15/h1-5,7,9-10,16,22H,6,8,11-13H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>OLUMRJVVZCNCBF-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>3059714</pubchem_compound_id>
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