(4Ar)-8-Hydroxy-1,1,4A,6-Tetramethyl-5-{2-[(5As,6S,7S,9As)-2,2,5A-Trimethyl-3-Oxooctahydro-6H-Spiro[1-Benzoxepine-7,2'-Oxiran]-6-Yl]Ethyl}-4,4A-Dihydro-2,7(1H,3H)-Naphthalenedione

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Properties Simple | Detailed

Formula C30H42O6
IUPAC Name (4ar)-5-[2-[(5as,6s,7s,9as)-2,2,5a-trimethyl-3-oxo-spiro[4,5,6,8,9,9a-hexahydrobenzo[b]oxepine-7,2'-oxirane]-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
Molecular Mass 498.651 g·mol−1
Heat of Formation -1038.2 ± 16.7 kJ·mol−1
Dipole Moment 2.04 ± 1.08 D
Volume 618.96 Å 3
Surface Area 454.53 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • (4ar)-5-[2-[(5as,6s,7s,9as)-2,2,5a-trimethyl-3-oxo-6-spiro[4,5,6,8,9,9a-hexahydrobenzo[f]oxepine-7,2'-oxirane]yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
  • (4ar)-5-[2-[(5as,6s,7s,9as)-2,2,5a-trimethyl-3-oxo-spiro[4,5,6,8,9,9a-hexahydrobenzo[f]oxepine-7,2'-oxirane]-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
  • (4ar)-5-[2-[(5as,6s,7s,9as)-2,2,5a-trimethyl-3-oxospiro[4,5,6,8,9,9a-hexahydrobenzo[f]oxepine-7,2'-oxirane]-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
  • (4ar)-5-[2-[(5as,6s,7s,9as)-3-keto-2,2,5a-trimethyl-spiro[4,5,6,8,9,9a-hexahydrobenzo[f]oxepine-7,2'-oxirane]-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-quinone
CAS Number(s)
  • 172854-77-2
InChIKey NNSDVWQYMDQAMP-CYSGHGSPSA-N
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