(4S,4Ar,5S,8R,8As)-4-(Decanoyloxy)-5-Methyl-7-Oxo-8-(3-Oxo-1-Propen-2-Yl)-3,4,4A,5,6,7,8,8A-Octahydro-2-Naphthalenecarboxylic Acid

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Properties Simple | Detailed

Formula C25H36O6
IUPAC Name (4s,4ar,5s,8r,8as)-4-decanoyloxy-8-(1-formylvinyl)-5-methyl-7-oxo-4,4a,5,6,8,8a-hexahydro-3h-naphthalene-2-carboxylic acid
Molecular Mass 432.550 g·mol−1
Heat of Formation -1204.2 ± 16.7 kJ·mol−1
Dipole Moment 2.36 ± 1.08 D
Volume 554.71 Å 3
Surface Area 402.09 Å 2
HOMO Energy -10.09 ± 0.55 eV
LUMO Energy -0.55 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,4ar,5s,8r,8as)-4-capryloxy-8-(1-formylvinyl)-7-keto-5-methyl-4,4a,5,6,8,8a-hexahydro-3h-naphthalene-2-carboxylic acid
  • (4s,4ar,5s,8r,8as)-4-decanoyloxy-5-methyl-7-oxo-8-(3-oxoprop-1-en-2-yl)-4,4a,5,6,8,8a-hexahydro-3h-naphthalene-2-carboxylic acid
  • (4s,4ar,5s,8r,8as)-4-decanoyloxy-8-(1-formylvinyl)-5-methyl-7-oxo-4,4a,5,6,8,8a-hexahydro-3h-naphthalene-2-carboxylic acid
  • (4s,4ar,5s,8r,8as)-8-(1-formylvinyl)-5-methyl-7-oxo-4-(1-oxodecoxy)-4,4a,5,6,8,8a-hexahydro-3h-naphthalene-2-carboxylic acid
  • 1-o-decanoylpanal
  • ps-a lucif
CAS Number(s)
  • 154381-70-1
InChIKey VCPVUAOJECJROT-LDSRHLQJSA-N
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