(3S)-3-[(1R)-6,7-Dihydroxy-8-Methoxy-2-Methyl-1,2,3,4-Tetrahydro-1-Isoquinolinyl]-6,7-Dimethoxy-2-Benzofuran-1(3H)-One

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Properties Simple | Detailed

Formula C21H23NO7
IUPAC Name (3s)-3-[(1r,2s)-6,7-dihydroxy-8-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]-6,7-dimethoxy-3h-isobenzofuran-1-one
Molecular Mass 401.410 g·mol−1
Heat of Formation -927.8 ± 16.7 kJ·mol−1
Dipole Moment 6.28 ± 1.08 D
Volume 450.61 Å 3
Surface Area 374.77 Å 2
HOMO Energy -8.43 ± 0.55 eV
LUMO Energy -0.43 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-[(1r)-6,7-dihydroxy-8-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]-6,7-dimethoxy-3h-2-benzofuran-1-one
  • (3s)-3-[(1r)-6,7-dihydroxy-8-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]-6,7-dimethoxy-3h-isobenzofuran-1-one
  • 1(3h)-isobenzofuranone, 6,7-dimethoxy-3-(1,2,3,4-tetrahydro-6,7-dihydroxy-8-methoxy-2-methyl-1-isoquinolinyl)-, (s-(r*,s*))-
  • l-alpha-methyl-8-methoxy-6,7-dihydroxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline
  • mb-1
CAS Number(s)
  • 78213-27-1
InChIKey WIDCNZPRZAMWFV-AEFFLSMTSA-N
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