(+)-Deoxyfrenolicin

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Properties Simple | Detailed

Formula C18H18O6
IUPAC Name 2-[(1r,3s)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1h-benzo[g]isochromen-3-yl]acetic acid
Molecular Mass 330.332 g·mol−1
Heat of Formation -974.2 ± 16.7 kJ·mol−1
Dipole Moment 2.10 ± 1.08 D
Volume 372.36 Å 3
Surface Area 323.46 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -1.98 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-9-hydroxy-5,10-dioxo-1-propyl-, (1r-trans)-
  • 2-[(1r,3s)-9-hydroxy-5,10-diketo-1-propyl-3,4-dihydro-1h-benzo[g]isochromen-3-yl]acetic acid
  • 2-[(1r,3s)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1h-benzo[g]isochromen-3-yl]acetic acid
  • 2-[(1r,3s)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1h-benzo[g]isochromen-3-yl]ethanoic acid
  • deoxyfrenolicin
CAS Number(s)
  • 10023-11-7
InChIKey XWXZEYLPRXYHQC-TVQRCGJNSA-N
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