Mitorubrinic Acid

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Properties Simple | Detailed

Formula C21H16O9
IUPAC Name (e)-3-[(7s)-7-(2,4-dihydroxy-6-methyl-benzoyl)oxy-7-methyl-6,8-dioxo-isochromen-3-yl]prop-2-enoic acid
Molecular Mass 412.346 g·mol−1
Heat of Formation -1275.3 ± 16.7 kJ·mol−1
Dipole Moment 4.25 ± 1.08 D
Volume 441.83 Å 3
Surface Area 386.27 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -1.98 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-[(7s)-7-(2,4-dihydroxy-6-methyl-benzoyl)oxy-6,8-diketo-7-methyl-isochromen-3-yl]acrylic acid
  • (e)-3-[(7s)-7-(2,4-dihydroxy-6-methyl-benzoyl)oxy-7-methyl-6,8-dioxo-isochromen-3-yl]prop-2-enoic acid
  • (e)-3-[(7s)-7-(2,4-dihydroxy-6-methyl-phenyl)carbonyloxy-7-methyl-6,8-dioxo-isochromen-3-yl]prop-2-enoic acid
  • (e)-3-[(7s)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
  • (e)-3-[(7s)-7-[(2,4-dihydroxy-6-methylphenyl)-oxomethoxy]-7-methyl-6,8-dioxo-3-isochromenyl]prop-2-enoic acid
InChIKey ZJIWQCFXEQSFGR-SHTLVRLNSA-N
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