(1R,4S,6S)-1-(Benzyloxy)-4,8,11,11-Tetramethyl-6-(Phenylsulfanyl)Bicyclo[5.3.1]Undec-7-En-3-One

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Properties Simple | Detailed

Formula C28H34O2S
IUPAC Name (2s,4s,7r)-7-benzyloxy-4,10,11,11-tetramethyl-2-phenylsulfanyl-bicyclo[5.3.1]undec-1(10)-en-5-one
Molecular Mass 434.633 g·mol−1
Heat of Formation -218.0 ± 16.7 kJ·mol−1
Dipole Moment 1.86 ± 1.08 D
Volume 542.58 Å 3
Surface Area 409.7 Å 2
HOMO Energy -8.30 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4s,6s)-1-(benzyloxy)-4,8,11,11-tetramethyl-6-(phenylthio)bicyclo[5.3.1]undec-7-en-3-one
  • (1r,4s,6s)-4,8,11,11-tetramethyl-1-(phenylmethoxy)-6-(phenylthio)-3-bicyclo[5.3.1]undec-7-enone
  • (1r,4s,6s)-4,8,11,11-tetramethyl-1-(phenylmethoxy)-6-phenylsulfanyl-bicyclo[5.3.1]undec-7-en-3-one
  • (1r,4s,6s)-4,8,11,11-tetramethyl-1-(phenylmethoxy)-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one
  • (4-endo,6-exo)-(+-)-4,8,11,11-tetramethyl-1-(phenylmethoxy)-6-(phenylthio)bicyclo(5.3.1)undec-7-en-3-one
  • 1-benzyloxy-4,8,11,11-tetramethyl-6-phenylthiobicyclo(5.3.1)undec-7-en-3-one
  • bicyclo(5.3.1)undec-7-en-3-one, 4,8,11,11-tetramethyl-1-(phenylmethoxy)-6-(phenylthio)-, (4-endo,6-exo)-(+-)-
  • btpbu
CAS Number(s)
  • 129720-17-8
InChIKey WWPVSSBILGYJRZ-HPKXWHFBSA-N
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