(5Ar,5Br,7As,8S,10As,11Ar,11Br,13Ar)-8-(3-Furyl)-1,1,5A,7A,11B-Pentamethyl-5B,6,7,7A,8,11B,13,13A-Octahydrooxireno[4,4A]Isochromeno[6,5-G][2]Benzoxepine-3,10,12(1H,5Ah,10Ah)-Trione

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Formula C26H30O7
IUPAC Name (5ar,5br,7as,8s,10as,11ar,11br,13ar)-8-(3-furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1h,5ah,10ah)-trione
Molecular Mass 454.512 g·mol−1
Heat of Formation -903.0 ± 16.7 kJ·mol−1
Dipole Moment 4.83 ± 1.08 D
Volume 518.99 Å 3
Surface Area 387.31 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • obacunoic acid, eta-lactone
  • obacunone
  • oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3ah,4bh,6h)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1s,3as,4ar,4br,6ar,11ar,11br,11br,13as)-
CAS Number(s)
  • 751-03-1
InChIKey MAYJEFRPIKEYBL-OASIGRBWSA-N
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