(1S,4As,6S,7R,7As)-6-Acetoxy-4-{[(3-Methylbutanoyl)Oxy]Methyl}-4A,5,6,7A-Tetrahydro-1H-Spiro[Cyclopenta[C]Pyran-7,2'-Oxiran]-1-Yl 3-Methylbutanoate

Molecule SVG Image

Properties Simple | Detailed

Formula C22H32O8
IUPAC Name [(1s,4as,6s,7r,7as)-6-acetoxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
Molecular Mass 424.485 g·mol−1
Heat of Formation -1476.2 ± 16.7 kJ·mol−1
Dipole Moment 4.10 ± 1.08 D
Volume 515.5 Å 3
Surface Area 397.64 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy 0.58 ± eV
Point Group Symmetry C1
Synonyms
  • 1,4a,5,7a-tetrahydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6h),2'-oxirane)-4-methanol 6-acetate 1,4-diisovalerate
  • 1,4a,5,7a-tetrahydro-1,6-dihydroxyspiro[cyclopenta[c]pyran-7(6h),2'-oxirane]-4-methanol 6-acetate 1,4-diisovalerate
  • 3-methylbutanoic acid [(1s,4as,6s,7r,7as)-6-acetoxy-4-[(3-methyl-1-oxobutoxy)methyl]-1-spiro[4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7,2'-oxirane]yl] ester
  • 3-methylbutyric acid [(1s,4as,6s,7r,7as)-6-acetoxy-4-(isovaleryloxymethyl)spiro[4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] ester
  • [(1s,4as,6s,7r,7as)-6-acetoxy-4-(3-methylbutanoyloxymethyl)spiro[4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
  • [(1s,4as,6s,7r,7as)-6-acetyloxy-4-(3-methylbutanoyloxymethyl)spiro[4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
  • butanoic acid, 3-methyl-, (1s,4as,6s,2'r,7as)-6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1h),2'-oxiran)-1-yl ester
  • butanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1h),2'-oxiran)-1-yl ester, (1s-(1-alpha,4a-alpha,6-alpha,7-beta,7a-alpha))-
  • butanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1h),2'-oxiran]-1-yl ester, [1s-(1.alpha.,4a.alpha.,6.alpha.,7.beta.,7a.alpha.)]-
  • didrovaltrate
  • didrovaltratum
  • dihydroisovalepotriate
  • dihydroisovaltrate
  • dihydroisovaltratum
  • dihydrovaltrate
  • isovalepotriate, dihydro-
  • isovaleric acid, 3,4-diester with 3a,4,5,6-tetrahydro-6-(hydroxymethyl)spiro(benzofuran-2(3h),2'-oxirane)-3,4-diol, 6-acetate (8ci)
  • isovaleric acid, 3,4-diester with 3a,4,5,6-tetrahydro-6-(hydroxymethyl)spiro[benzofuran-2(3h),2'-oxirane-3,4-diol, 6-acetate
  • isovaltrate, 4a,5-dihydro-
  • isovaltrate, dihydro-
  • lmpr01020109
CAS Number(s)
  • 16088-53-2
  • 31078-11-2
  • 18296-45-2
InChIKey PHHROXLDZHUIGO-PNBTUHDLSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O