{(1S,6S,7R,7As)-6-Acetoxy-1-[(3-Methylbutanoyl)Oxy]-6,7A-Dihydro-1H-Spiro[Cyclopenta[C]Pyran-7,2'-Oxiran]-4-Yl}Methyl 3-Methylbutanoate

Molecule SVG Image

Properties Simple | Detailed

Formula C22H30O8
IUPAC Name [(1s,6s,7r,7as)-6-acetoxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
Molecular Mass 422.469 g·mol−1
Heat of Formation -1365.4 ± 16.7 kJ·mol−1
Dipole Moment 6.65 ± 1.08 D
Volume 517.32 Å 3
Surface Area 377.78 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • (1s-(1alpha,6alpha,7beta,7aalpha))-6-acetoxy-6,7a-dihydro-4-((isovaleryloxy)methyl)spiro(cyclopenta(c)pyran-7(1h),2'-oxiran)-1-yl isovalerate
  • 3-methylbutanoic acid [(1s,6s,7r,7as)-6-acetoxy-4-[(3-methyl-1-oxobutoxy)methyl]-1-spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]yl] ester
  • 3-methylbutyric acid [(1s,6s,7r,7as)-6-acetoxy-4-(isovaleryloxymethyl)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] ester
  • [(1s,6s,7r,7as)-6-acetoxy-4-(3-methylbutanoyloxymethyl)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
  • [(1s,6s,7r,7as)-6-acetyloxy-4-(3-methylbutanoyloxymethyl)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
CAS Number(s)
  • 31078-10-1
InChIKey XLACUABANMZLCJ-KVJIRVJXSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O