(1S,3R,7R,8R,8As)-3-(Hydroxymethyl)-8-{2-[(2R,4R)-4-Hydroxy-6-Oxotetrahydro-2H-Pyran-2-Yl]Ethyl}-7-Methyl-1,2,3,7,8,8A-Hexahydro-1-Naphthalenyl 2,2-Dimethylbutanoate

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Properties Simple | Detailed

Formula C25H38O6
IUPAC Name [(1s,3r,7r,8r,8as)-3-(hydroxymethyl)-8-[2-[(2r,4r)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Molecular Mass 434.566 g·mol−1
Heat of Formation -1241.2 ± 16.7 kJ·mol−1
Dipole Moment 5.58 ± 1.08 D
Volume 550.01 Å 3
Surface Area 427.24 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy 0.41 ± eV
Point Group Symmetry C1
Synonyms
  • 2,2-dimethylbutanoic acid [(1s,3r,7r,8r,8as)-3-(hydroxymethyl)-8-[2-[(2r,4r)-4-hydroxy-6-oxo-2-tetrahydropyranyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
  • 2,2-dimethylbutyric acid [(1s,3r,7r,8r,8as)-8-[2-[(2r,4r)-4-hydroxy-6-keto-tetrahydropyran-2-yl]ethyl]-7-methyl-3-methylol-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
  • [(1s,3r,7r,8r,8as)-3-(hydroxymethyl)-8-[2-[(2r,4r)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
  • [(1s,3r,7r,8r,8as)-3-(hydroxymethyl)-8-[2-[(2r,4r)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
  • [(1s,3r,7r,8r,8as)-3-(hydroxymethyl)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
  • butanoic acid, 2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2h-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1s-(1alpha,3beta,7beta,8beta(2s*,4s*),8abeta))-
  • l-157,012
CAS Number(s)
  • 114801-27-3
InChIKey ATPFRGQBOVFFQM-WJIDAKASSA-N
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