(4S,8Ar,12S,12Ar)-12-Hydroxy-4-Methyl-4,5,6,7,8,8A,12,12A-Octahydro-2H-3-Benzoxecine-2,9(1H)-Dione

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Properties Simple | Detailed

Formula C14H20O4
IUPAC Name (4s,8ar,12s,12ar)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1h-3-benzoxecine-2,9-dione
Molecular Mass 252.306 g·mol−1
Heat of Formation -753.0 ± 16.7 kJ·mol−1
Dipole Moment 3.13 ± 1.08 D
Volume 303.75 Å 3
Surface Area 254.65 Å 2
HOMO Energy -10.16 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,8ar,12s,12ar)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1h-3-benzoxecine-2,9-dione
  • (4s,8ar,12s,12ar)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1h-3-benzoxecine-2,9-quinone
  • 2h-3-benzoxecin-2,9(1h)-dione, 4,5,6,7,8,8a,12,12a-octahydro-12-hydroxy-4-methyl-, (4s,8ar,12s,12ar)-
  • 4-hydroxy-8-methyl-4a,5,8,9,10,11,12,12a-octahydro-4h-7-oxa-benzocyclodecene-1,6-dione
  • rel-(4r,8as,12r,12as)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2h-3-benzoxecine-2,9(1h)-dione
  • sch 642305
InChIKey WTQWDNIIFGEBSZ-WGBDABJCSA-N
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