(+)-Sch 725680

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Properties Simple | Detailed

Formula C21H22O7
IUPAC Name [(7s,8s,8as)-7-hydroxy-7-methyl-6-oxo-3-[(e)-prop-1-enyl]-8,8a-dihydro-1h-isochromen-8-yl] 2,4-dihydroxy-6-methyl-benzoate
Molecular Mass 386.395 g·mol−1
Heat of Formation -1066.1 ± 16.7 kJ·mol−1
Dipole Moment 4.48 ± 1.08 D
Volume 445.06 Å 3
Surface Area 374.11 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -0.78 ± eV
Point Group Symmetry C1
Synonyms
  • 2,4-dihydroxy-6-methyl-benzoic acid [(7s,8s,8as)-7-hydroxy-6-keto-7-methyl-3-[(e)-prop-1-enyl]-8,8a-dihydro-1h-isochromen-8-yl] ester
  • 2,4-dihydroxy-6-methylbenzoic acid [(7s,8s,8as)-7-hydroxy-7-methyl-6-oxo-3-[(e)-prop-1-enyl]-8,8a-dihydro-1h-isochromen-8-yl] ester
  • [(7s,8s,8as)-7-hydroxy-7-methyl-6-oxo-3-[(e)-prop-1-enyl]-8,8a-dihydro-1h-isochromen-8-yl] 2,4-dihydroxy-6-methyl-benzoate
  • [(7s,8s,8as)-7-hydroxy-7-methyl-6-oxo-3-[(e)-prop-1-enyl]-8,8a-dihydro-1h-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
InChIKey HNVJWWBKFFDQAA-DAYKGMGPSA-N
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