(4S,4Ar,5S,8R,8As)-4-(Dodecanoyloxy)-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 C26H16O6
IUPAC Name (4s,4ar,5s,8r,8as)-4-dodecanoyloxy-5-methyl-7-oxo-8-(3-oxoprop-1-en-2-yl)-4,4a,5,6,8,8a-hexahydro-3h-naphthalene-2-carboxylic acid
Molecular Mass 424.402 g·mol−1
Heat of Formation 2011.9 ± 16.7 kJ·mol−1
Dipole Moment 5.17 ± 1.08 D
Volume 456.0 Å 3
Surface Area 384.03 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy -2.67 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,4ar,5s,8r,8as)-4-dodecanoyloxy-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-oxododecoxy)-4,4a,5,6,8,8a-hexahydro-3h-naphthalene-2-carboxylic acid
  • (4s,4ar,5s,8r,8as)-8-(1-formylvinyl)-7-keto-4-lauroyloxy-5-methyl-4,4a,5,6,8,8a-hexahydro-3h-naphthalene-2-carboxylic acid
  • 1-o-dodecanoylpanal
  • ps-b lucif
CAS Number(s)
  • 154381-71-2
InChIKey QOCSUDZAEHIAAQ-JTASUKCGSA-N
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