Nor-Spiculoic Acid A

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Properties Simple | Detailed

Formula C26H34O3
IUPAC Name (1r,3r,3as,4s,5r,7as)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(e)-styryl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
Molecular Mass 394.546 g·mol−1
Heat of Formation -520.8 ± 16.7 kJ·mol−1
Dipole Moment 3.32 ± 1.08 D
Volume 507.36 Å 3
Surface Area 389.44 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy -0.04 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3r,3as,4s,5r,7as)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(e)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
  • (1r,3r,3as,4s,5r,7as)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(e)-2-phenylvinyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
  • (1r,3r,3as,4s,5r,7as)-4,5,7-triethyl-2-keto-1,3-dimethyl-5-[(e)-2-phenylvinyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
InChIKey UQEJAGGYKHOOEK-HULWJSGJSA-N
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