Trans-Dehydrocrotonin

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Properties Simple | Detailed

Formula C19H22O4
IUPAC Name (4ar,5'r,7r,8r,8as)-5'-(3-furyl)-4,7-dimethyl-spiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-tetrahydrofuran]-2,2'-dione
Molecular Mass 314.376 g·mol−1
Heat of Formation -595.8 ± 16.7 kJ·mol−1
Dipole Moment 4.86 ± 1.08 D
Volume 376.73 Å 3
Surface Area 301.27 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy -0.03 ± eV
Point Group Symmetry C1
Synonyms
  • (4ar,5'r,7r,8r,8as)-5'-(3-furyl)-4,7-dimethyl-spiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-tetrahydrofuran]-2,2'-dione
  • (4ar,5'r,7r,8r,8as)-5'-(3-furyl)-4,7-dimethyl-spiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-tetrahydrofuran]-2,2'-quinone
  • (4ar,5'r,7r,8r,8as)-5'-(3-furyl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-tetrahydrofuran]-2,2'-dione
  • (4ar,5'r,7r,8r,8as)-5'-furan-3-yl-4,7-dimethyl-spiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione
  • (4ar,5'r,7r,8r,8as)-5'-furan-3-yl-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione
InChIKey PHTWCRQCDPNVLQ-WCARXYILSA-N
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