(3R)-6,7-Dimethoxy-3-[(5S)-6-Methyl-5,6,7,8-Tetrahydro[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-2-Benzofuran-1(3H)-One

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Properties Simple | Detailed

Formula C21H21NO6
IUPAC Name (3r)-6,7-dimethoxy-3-[(5s,6r)-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3h-isobenzofuran-1-one
Molecular Mass 383.395 g·mol−1
Heat of Formation -670.1 ± 16.7 kJ·mol−1
Dipole Moment 6.38 ± 1.08 D
Volume 430.65 Å 3
Surface Area 368.67 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy -0.51 ± eV
Point Group Symmetry C1
Synonyms
  • (+)-hydrastine
  • (1s,9r)-()-beta-hydrastine
  • (3r)-6,7-dimethoxy-3-[(5s)-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3h-2-benzofuran-1-one
  • (3r)-6,7-dimethoxy-3-[(5s)-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3h-isobenzofuran-1-one
  • biomol-nt_000264
  • bpbio1_000991
InChIKey JZUTXVTYJDCMDU-RBUKOAKNSA-N
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