MolDB5R demo: details for selected entry

4,4-dimethyloxolane-2,3-dione (39)
hit structure

CID39
pubchem_compound_canonicalized1
pubchem_cactvs_complexity169
pubchem_cactvs_hbond_acceptor3
pubchem_cactvs_hbond_donor0
pubchem_cactvs_rotatable_bond0
pubchem_cactvs_subskeysAAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgSggAICCAAABAAIAICQCAIAAAAAAAAAAAFAAAAAABQAAAQCAAAEIAAAAAACAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name4,4-dimethyltetrahydrofuran-2,3-dione
pubchem_iupac_cas_name4,4-dimethyltetrahydrofuran-2,3-dione
pubchem_iupac_systematic_name4,4-dimethyloxolane-2,3-dione
pubchem_iupac_traditional_name4,4-dimethyltetrahydrofuran-2,3-quinone
pubchem_nist_inchiInChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3
pubchem_cactvs_xlogp0
pubchem_exact_mass128.047344
pubchem_molecular_formulaC6H8O3
pubchem_molecular_weight128.12592
pubchem_openeye_can_smilesCC1(COC(=O)C1=O)C
pubchem_openeye_iso_smilesCC1(COC(=O)C1=O)C
pubchem_cactvs_tpsa43.4
pubchem_monoisotopic_weight128.047344
pubchem_total_charge0
pubchem_heavy_atom_count9
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count0
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count0
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count1