(+)-Heptelidic Acid

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Properties Simple | Detailed

Formula C15H20O5
IUPAC Name (5as,6r,9s,9as)-6-isopropyl-1-oxo-spiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
Molecular Mass 280.316 g·mol−1
Heat of Formation -788.4 ± 16.7 kJ·mol−1
Dipole Moment 5.23 ± 1.08 D
Volume 332.28 Å 3
Surface Area 283.13 Å 2
HOMO Energy -10.44 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • (5as,6r,9s,9as)-1-oxo-6-propan-2-yl-spiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
  • (5as,6r,9s,9as)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
  • (5as,6r,9s,9as)-6-isopropyl-1-keto-spiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
  • (5as,6r,9s,9as)-6-isopropyl-1-oxo-4-spiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]carboxylic acid
  • (5as,6r,9s,9as)-6-isopropyl-1-oxo-spiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
InChIKey JESMSCGUTIEROV-RTWAVKEYSA-N
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