Ajugarin I

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Properties Simple | Detailed

Formula C24H34O7
IUPAC Name [(1s,2r,4s,4ar,5r,8ar)-4-acetoxy-1,2-dimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4a-yl]methyl acetate
Molecular Mass 434.523 g·mol−1
Heat of Formation -1234.5 ± 16.7 kJ·mol−1
Dipole Moment 4.47 ± 1.08 D
Volume 530.4 Å 3
Surface Area 404.29 Å 2
HOMO Energy -10.18 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • 2(5h)-furanone, 4-(2-(8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-5,6-dimethylspiro(naphthalene-1(2h),2'-oxiran)-5-yl)ethyl)-, (1r-(1alpha,4abeta,5beta,6alpha,8alpha,8aalpha))-
  • 2(5h)-furanone, 4-[2-[(1r,5s,6r,8s,8ar)-8-(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-5,6-dimethylspiro[naphthalene-1(2h),2'-oxiran]-5-yl]ethyl]-
  • [(1s,3r,4s,4ar,8r,8ar)-8a-(acetoxymethyl)-3,4-dimethyl-4-[2-(5-oxo-2h-furan-3-yl)ethyl]spiro[decalin-8,2'-oxirane]-1-yl] acetate
  • [(1s,3r,4s,4ar,8r,8ar)-8a-(acetyloxymethyl)-3,4-dimethyl-4-[2-(5-oxo-2h-furan-3-yl)ethyl]spiro[2,3,4a,5,6,7-hexahydro-1h-naphthalene-8,2'-oxirane]-1-yl] acetate
  • [(1s,3r,4s,4ar,8r,8ar)-8a-(acetyloxymethyl)-3,4-dimethyl-4-[2-(5-oxo-2h-furan-3-yl)ethyl]spiro[2,3,4a,5,6,7-hexahydro-1h-naphthalene-8,2'-oxirane]-1-yl] ethanoate
  • acetic acid [(1s,3r,4s,4ar,8r,8ar)-8a-(acetoxymethyl)-3,4-dimethyl-4-[2-(5-oxo-2h-furan-3-yl)ethyl]-1-spiro[decalin-8,2'-oxirane]yl] ester
  • acetic acid [(1s,3r,4s,4ar,8r,8ar)-8a-(acetoxymethyl)-4-[2-(5-keto-2h-furan-3-yl)ethyl]-3,4-dimethyl-spiro[decalin-8,2'-oxirane]-1-yl] ester
  • ajugarin-1
  • {(1r,5s,6r,8s,8ar)-8-(acetyloxy)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-8ah-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl rel-acetate
CAS Number(s)
  • 62640-05-5
InChIKey RNYBNBANBCQZON-PGQNDPHJSA-N
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