Methyl (3R,4As,8R,8As)-8-Hydroxy-3-Methyl-2-Oxo-2,3,4A,5,8,8A-Hexahydro-1,4-Benzodioxine-6-Carboxylate

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Formula C11H14O6
IUPAC Name methyl (2r,4as,5r,8as)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
Molecular Mass 242.225 g·mol−1
Heat of Formation -995.7 ± 16.7 kJ·mol−1
Dipole Moment 3.47 ± 1.08 D
Volume 269.45 Å 3
Surface Area 251.29 Å 2
HOMO Energy -10.36 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4as,5r,8as)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid methyl ester
  • (2r,4as,5r,8as)-5-hydroxy-3-keto-2-methyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylic acid methyl ester
  • methyl (2r,4as,5r,8as)-5-hydroxy-2-methyl-3-oxo-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
InChIKey YRHWCZIEBATYGC-ZLNHGNLKSA-N
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