Isospiculoic Acid A

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Formula C27H36O3
IUPAC Name (1r,3r,3as,4s,5r,7as)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(e)-styryl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
Molecular Mass 408.573 g·mol−1
Heat of Formation -541.9 ± 16.7 kJ·mol−1
Dipole Moment 3.33 ± 1.08 D
Volume 530.79 Å 3
Surface Area 400.1 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -0.03 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3r,3as,4s,5r,7as)-1,4,5,7-tetraethyl-2-keto-3-methyl-5-[(e)-2-phenylvinyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
  • (1r,3r,3as,4s,5r,7as)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(e)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
  • (1r,3r,3as,4s,5r,7as)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(e)-2-phenylvinyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
InChIKey IJBZGABOCOJLTC-DLBIIVFHSA-N
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