Metachromin C

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Properties Simple | Detailed

Formula C22H30O4
IUPAC Name 2-hydroxy-5-methoxy-3-[(e)-3-methyl-5-[(1r,2s)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-1,4-benzoquinone
Molecular Mass 358.471 g·mol−1
Heat of Formation -598.9 ± 16.7 kJ·mol−1
Dipole Moment 4.41 ± 1.08 D
Volume 465.58 Å 3
Surface Area 378.7 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy -1.53 ± eV
Point Group Symmetry C1
Synonyms
  • 2,5-cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-(3-methyl-5-(1,2,3-trimethyl-3-cyclohexen-1-yl)-2-pentenyl)-, (1r-(1alpha(e),2alpha))-
  • 2-hydroxy-5-methoxy-3-[(e)-3-methyl-5-[(1r,2s)-1,2,3-trimethyl-1-cyclohex-3-enyl]pent-2-enyl]-1,4-benzoquinone
  • 2-hydroxy-5-methoxy-3-[(e)-3-methyl-5-[(1r,2s)-1,2,3-trimethyl-1-cyclohex-3-enyl]pent-2-enyl]-p-benzoquinone
  • 2-hydroxy-5-methoxy-3-[(e)-3-methyl-5-[(1r,2s)-1,2,3-trimethyl-1-cyclohex-3-enyl]pent-2-enyl]cyclohexa-2,5-diene-1,4-dione
CAS Number(s)
  • 124596-50-5
InChIKey RDBDWSGJCBFVNX-ABZGJHIISA-N
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Elements H C O