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

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Properties Simple | Detailed

Formula C21H26O6
IUPAC Name methyl (2s,4as,6ar,7r,10ar,10br)-2-(3-furyl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,10,10a-octahydrobenzo[f]isochromene-7-carboperoxoate
Molecular Mass 374.428 g·mol−1
Heat of Formation -681.2 ± 16.7 kJ·mol−1
Dipole Moment 4.82 ± 1.08 D
Volume 440.97 Å 3
Surface Area 330.06 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy 0.24 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4as,6ar,7r,10ar,10br)-2-(3-furyl)-4-keto-6a,10b-dimethyl-1,2,4a,5,6,7,10,10a-octahydrobenzo[f]isochromene-7-carboperoxoic acid methyl ester
  • (2s,4as,6ar,7r,10ar,10br)-2-(3-furyl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,10,10a-octahydrobenzo[f]isochromene-7-carboperoxoic acid methyl ester
  • cordatin
  • methyl (2s,4as,6ar,7r,10ar,10br)-2-(3-furyl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,10,10a-octahydrobenzo[f]isochromene-7-carboperoxoate
  • methyl (2s,4as,6ar,7r,10ar,10br)-2-furan-3-yl-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,10,10a-octahydrobenzo[f]isochromene-7-carboperoxoate
CAS Number(s)
  • 110382-43-9
InChIKey WWNSNGUKDURAJG-FMZZOXHWSA-N
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