Dinor-Spiculoic Acid A

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Formula C25H32O3
IUPAC Name (1r,3r,3as,4s,5r,7as)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(e)-styryl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
Molecular Mass 380.520 g·mol−1
Heat of Formation -500.2 ± 16.7 kJ·mol−1
Dipole Moment 3.15 ± 1.08 D
Volume 483.23 Å 3
Surface Area 376.65 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy -0.03 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3r,3as,4s,5r,7as)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(e)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
  • (1r,3r,3as,4s,5r,7as)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(e)-2-phenylvinyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
  • (1r,3r,3as,4s,5r,7as)-4,5-diethyl-2-keto-1,3,7-trimethyl-5-[(e)-2-phenylvinyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
InChIKey IUHRGTBLTYEFAP-NVXQNEKZSA-N
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