(4S)-4-[(3Ar,4R,7Ar)-4-Acetoxy-6-Methyl-3-Methylene-2-Oxo-2,3,3A,4,7,7A-Hexahydro-1-Benzofuran-5-Yl]Pentyl Acetate

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Properties Simple | Detailed

Formula C19H26O6
IUPAC Name [(4s)-4-[(3ar,4r,7ar)-4-acetoxy-6-methyl-3-methylene-2-oxo-3a,4,7,7a-tetrahydrobenzofuran-5-yl]pentyl] acetate
Molecular Mass 350.406 g·mol−1
Heat of Formation -1143.4 ± 16.7 kJ·mol−1
Dipole Moment 3.60 ± 1.08 D
Volume 424.54 Å 3
Surface Area 326.9 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -0.01 ± eV
Point Group Symmetry C1
Synonyms
  • [(3ar,4r,7ar)-5-[(1s)-4-acetoxy-1-methyl-butyl]-6-methyl-3-methylene-2-oxo-3a,4,7,7a-tetrahydrobenzofuran-4-yl] acetate
  • [(3ar,4r,7ar)-5-[(2s)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate
  • [(3ar,4r,7ar)-5-[(2s)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] ethanoate
  • acetic acid [(3ar,4r,7ar)-5-[(1s)-4-acetoxy-1-methyl-butyl]-2-keto-6-methyl-3-methylene-3a,4,7,7a-tetrahydrobenzofuran-4-yl] ester
  • acetic acid [(3ar,4r,7ar)-5-[(1s)-4-acetoxy-1-methylbutyl]-6-methyl-3-methylene-2-oxo-3a,4,7,7a-tetrahydrobenzofuran-4-yl] ester
InChIKey MVCCWTMPDBIKCJ-IMKJFWDFSA-N
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