(5As,6R,9S,9As)-9-(Chloromethyl)-9-Hydroxy-6-Isopropyl-1-Oxo-1,3,5A,6,7,8,9,9A-Octahydro-2-Benzoxepine-4-Carboxylic Acid

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Formula C15H21ClO5
IUPAC Name (5as,6r,9s,9as)-9-(chloromethyl)-9-hydroxy-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
Molecular Mass 316.777 g·mol−1
Heat of Formation -1021.5 ± 16.7 kJ·mol−1
Dipole Moment 4.70 ± 1.08 D
Volume 359.72 Å 3
Surface Area 298.87 Å 2
HOMO Energy -10.61 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • (5as,6r,9s,9as)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
  • (5as,6r,9s,9as)-9-(chloromethyl)-9-hydroxy-6-isopropyl-1-keto-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
  • (5as,6r,9s,9as)-9-(chloromethyl)-9-hydroxy-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
InChIKey BJGUEPXNQKBVBW-RTWAVKEYSA-N
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Elements H C O Cl