(4R,5S,6S)-6-[(2E)-2-Buten-2-Yl]-4-Hydroxy-3,3,5-Trimethyltetrahydro-2H-Pyran-2-One

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Properties Simple | Detailed

Formula C12H20O3
IUPAC Name (4r,5s,6s)-4-hydroxy-3,3,5-trimethyl-6-[(e)-1-methylprop-1-enyl]tetrahydropyran-2-one
Molecular Mass 212.285 g·mol−1
Heat of Formation -633.1 ± 16.7 kJ·mol−1
Dipole Moment 5.93 ± 1.08 D
Volume 276.19 Å 3
Surface Area 240.48 Å 2
HOMO Energy -9.58 ± 0.55 eV
LUMO Energy 0.49 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5s,6s)-4-hydroxy-3,3,5-trimethyl-6-[(e)-1-methylprop-1-enyl]-2-tetrahydropyranone
  • (4r,5s,6s)-4-hydroxy-3,3,5-trimethyl-6-[(e)-1-methylprop-1-enyl]tetrahydropyran-2-one
  • (4r,5s,6s)-6-[(e)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyl-oxan-2-one
  • (4r,5s,6s)-6-[(e)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
  • 2h-pyran-2-one, tetrahydro-4-hydroxy-3,3,5-trimethyl-6-(1-methyl-1-propenyl)-, (4alpha,5alpha,6beta(e))-(-)-
  • helicascolide a
  • helicascolide b
CAS Number(s)
  • 121350-98-9
InChIKey TXJOTIFCEKOXSM-BPESRRAMSA-N
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