Methyl (1R,4Ar,4Br,10Ar)-7-(2-Hydroperoxy-2-Propanyl)-4A-Methyl-1,2,3,4,4A,4B,5,6,10,10A-Decahydro-1-Phenanthrenecarboxylate

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Properties Simple | Detailed

Formula C20H30O4
IUPAC Name methyl (1r,4ar,4br,10ar)-7-(1-hydroperoxy-1-methyl-ethyl)-4a-methyl-2,3,4,4b,5,6,10,10a-octahydro-1h-phenanthrene-1-carboxylate
Molecular Mass 334.450 g·mol−1
Heat of Formation -551.5 ± 16.7 kJ·mol−1
Dipole Moment 2.61 ± 1.08 D
Volume 420.5 Å 3
Surface Area 342.22 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy 0.48 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4ar,4br,10ar)-7-(1-hydroperoxy-1-methyl-ethyl)-4a-methyl-2,3,4,4b,5,6,10,10a-octahydro-1h-phenanthrene-1-carboxylic acid methyl ester
  • (1r,4ar,4br,10ar)-7-(1-hydroperoxy-1-methylethyl)-4a-methyl-2,3,4,4b,5,6,10,10a-octahydro-1h-phenanthrene-1-carboxylic acid methyl ester
  • 1-phenanthracenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-7-(1-hydroperoxy-1-methylethyl)-1,4a-dimethyl-, (1r-(1alpha,4abeta,4betaalpha,10aalpha))-
  • 15-hpa
  • 15-hydroperoxyabietic acid
  • methyl (1r,4ar,4br,10ar)-7-(2-hydroperoxypropan-2-yl)-4a-methyl-2,3,4,4b,5,6,10,10a-octahydro-1h-phenanthrene-1-carboxylate
CAS Number(s)
  • 113903-96-1
InChIKey CMIAIUZBKPLIOP-YZLZLFLDSA-N
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