3-[(3As,4R,5R,8Ar)-4-Hydroxy-5,7-Dimethyl-3-Methylene-2-Oxo-3,3A,4,5,8,8A-Hexahydro-2H-Cyclohepta[B]Furan-6-Yl]Propyl Acetate

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Properties Simple | Detailed

Formula C17H24O5
IUPAC Name 3-[(3as,4r,5r,8ar)-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8a-tetrahydro-3ah-cyclohepta[b]furan-6-yl]propyl acetate
Molecular Mass 308.369 g·mol−1
Heat of Formation -912.0 ± 16.7 kJ·mol−1
Dipole Moment 3.03 ± 1.08 D
Volume 380.09 Å 3
Surface Area 331.53 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(3as,4r,5r,8ar)-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8a-tetrahydro-3ah-cyclohepta[b]furan-6-yl]propyl acetate
  • 3-[(3as,4r,5r,8ar)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3ah-cyclohepta[b]furan-6-yl]propyl acetate
  • 3-[(3as,4r,5r,8ar)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3ah-cyclohepta[b]furan-6-yl]propyl ethanoate
  • acetic acid 3-[(3as,4r,5r,8ar)-4-hydroxy-2-keto-5,7-dimethyl-3-methylene-4,5,8,8a-tetrahydro-3ah-cyclohepta[d]furan-6-yl]propyl ester
  • acetic acid 3-[(3as,4r,5r,8ar)-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8a-tetrahydro-3ah-cyclohepta[b]furan-6-yl]propyl ester
CAS Number(s)
  • 33627-41-7
InChIKey QKVABRCMWRXFAF-HMTTWLPMSA-N
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