{(1S,4As,6S,7R,7As)-6-Hydroxy-7-Methyl-1-[(3-Methylbutanoyl)Oxy]-1,4A,5,6,7,7A-Hexahydrocyclopenta[C]Pyran-4-Yl}Methyl 3-Methylbutanoate

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Properties Simple | Detailed

Formula C20H32O6
IUPAC Name [(1s,4as,6s,7r,7as)-6-hydroxy-7-methyl-1-(3-methylbutanoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
Molecular Mass 368.464 g·mol−1
Heat of Formation -1295.0 ± 16.7 kJ·mol−1
Dipole Moment 4.59 ± 1.08 D
Volume 464.93 Å 3
Surface Area 355.82 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy 0.69 ± eV
Point Group Symmetry C1
Synonyms
  • 3-methylbutanoic acid [(1s,4as,6s,7r,7as)-6-hydroxy-7-methyl-4-[(3-methyl-1-oxobutoxy)methyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] ester
  • 3-methylbutyric acid [(1s,4as,6s,7r,7as)-6-hydroxy-4-(isovaleryloxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] ester
  • [(1s,4as,6s,7r,7as)-6-hydroxy-7-methyl-4-(3-methylbutanoyloxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
  • butanoic acid, 3-methyl-, (1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-1-(3-methyl-1-oxobutoxy)cyclopenta(c)pyran-4-yl)methyl ester, (1s-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-
  • nardostachin
CAS Number(s)
  • 114687-82-0
InChIKey XNBHVNRFMHXLMZ-ODLFONTESA-N
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