Metachromin E

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Properties Simple | Detailed

Formula C22H28O4
IUPAC Name (2s)-2-[2-[(1r,3r)-1,3-dimethyl-2-methylene-cyclohexyl]ethyl]-6-methoxy-2-methyl-chromene-5,8-dione
Molecular Mass 356.455 g·mol−1
Heat of Formation -510.6 ± 16.7 kJ·mol−1
Dipole Moment 1.95 ± 1.08 D
Volume 451.07 Å 3
Surface Area 366.85 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -1.69 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[2-[(1r,3r)-1,3-dimethyl-2-methylene-cyclohexyl]ethyl]-6-methoxy-2-methyl-chromene-5,8-dione
  • (2s)-2-[2-[(1r,3r)-1,3-dimethyl-2-methylene-cyclohexyl]ethyl]-6-methoxy-2-methyl-chromene-5,8-quinone
  • (2s)-2-[2-[(1r,3r)-1,3-dimethyl-2-methylenecyclohexyl]ethyl]-6-methoxy-2-methylchromene-5,8-dione
  • (2s)-2-[2-[(1r,3r)-1,3-dimethyl-2-methylidene-cyclohexyl]ethyl]-6-methoxy-2-methyl-chromene-5,8-dione
  • (2s)-2-[2-[(1r,3r)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6-methoxy-2-methylchromene-5,8-dione
InChIKey VGWPPUHIRZBYJE-KHIBUBOWSA-N
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