(1R,2R,4As,8S,8As)-8-[(2R,5S)-5-Chloro-2,6,6-Trimethyltetrahydro-2H-Pyran-2-Yl]-1-Isocyano-2-Methyl-5-Methylenedecahydro-2-Naphthalenol

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Properties Simple | Detailed

Formula C21H33ClNO2
IUPAC Name (1r,2r,4as,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyl-tetrahydropyran-2-yl]-1-isocyano-2-methyl-5-methylene-decalin-2-ol
Molecular Mass 366.945 g·mol−1
Heat of Formation -452.9 ± 16.7 kJ·mol−1
Dipole Moment 3.46 ± 1.08 D
Volume 467.35 Å 3
Surface Area 344.75 Å 2
HOMO Energy -9.68 ± 0.55 eV
LUMO Energy 0.62 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2r,4as,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyl-2-tetrahydropyranyl]-1-isocyano-2-methyl-5-methylene-2-decalinol
  • (1r,2r,4as,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyl-oxan-2-yl]-1-isocyano-2-methyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
  • (1r,2r,4as,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyl-tetrahydropyran-2-yl]-1-isocyano-2-methyl-5-methylene-decalin-2-ol
  • (1r,2r,4as,8s,8as)-8-[(2r,5s)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-2-methyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
InChIKey WNCZWKCUIVEIGJ-PGWLQFJSSA-N
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Elements H C N O Cl