(4As,10As)-7-Isopropyl-1,4A-Dimethyl-5,8-Dioxo-3,4,4A,5,8,9,10,10A-Octahydro-2-Phenanthrenecarboxylic Acid

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Formula C20H24O4
IUPAC Name (4as,10as)-7-isopropyl-1,4a-dimethyl-5,8-dioxo-4,9,10,10a-tetrahydro-3h-phenanthrene-2-carboxylic acid
Molecular Mass 328.402 g·mol−1
Heat of Formation -662.0 ± 16.7 kJ·mol−1
Dipole Moment 2.69 ± 1.08 D
Volume 401.18 Å 3
Surface Area 333.12 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy -1.53 ± eV
Point Group Symmetry C1
Synonyms
  • (4as,10as)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3h-phenanthrene-2-carboxylic acid
  • (4as,10as)-7-isopropyl-1,4a-dimethyl-5,8-dioxo-4,9,10,10a-tetrahydro-3h-phenanthrene-2-carboxylic acid
  • (4as,10as)-7-isopropyl-5,8-diketo-1,4a-dimethyl-4,9,10,10a-tetrahydro-3h-phenanthrene-2-carboxylic acid
  • (4as-trans)-3,4,4a,5,8,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-5,8-dioxo-2-phenanthrenecarboxylic acid
  • 2-phenanthrenecarboxylic acid, 3,4,4a,5,8,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-5,8-dioxo-, (4as-trans)-
  • tryptoquinone a
CAS Number(s)
  • 142950-86-5
InChIKey PDPFWAJAYGLYHD-YWZLYKJASA-N
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