Methyl (2S,4Ar,6As,7R,9S,10Bs)-9-Acetoxy-2-(3-Furyl)-6A,10B-Dimethyl-4-Oxo-1,4,4A,5,6,6A,7,8,9,10B-Decahydro-2H-Benzo[F]Isochromene-7-Carboxylate

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Properties Simple | Detailed

Formula C23H28O7
IUPAC Name methyl (2s,4ar,6as,7r,9s,10bs)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate
Molecular Mass 416.464 g·mol−1
Heat of Formation -1159.5 ± 16.7 kJ·mol−1
Dipole Moment 3.69 ± 1.08 D
Volume 485.25 Å 3
Surface Area 391.8 Å 2
HOMO Energy -9.74 ± 0.55 eV
LUMO Energy 0.12 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4ar,6as,7r,9s,10bs)-9-acetoxy-2-(3-furyl)-4-keto-6a,10b-dimethyl-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylic acid methyl ester
  • (2s,4ar,6as,7r,9s,10bs)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylic acid methyl ester
  • methyl (2s,4ar,6as,7r,9s,10bs)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate
  • methyl (2s,4ar,6as,7r,9s,10bs)-9-acetyloxy-2-furan-3-yl-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate
InChIKey LGPPYXADNWRSLF-MPQCOTKXSA-N
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