(1S,3R,4S,5S,7R,8S,9S,10Z,12R,13R,14R)-4,8,13-Triacetoxy-3,6,6,10,14-Pentamethyl-2-Oxo-16-Oxatetracyclo[10.3.1.0~1,12~.0~5,7~]Hexadec-10-En-9-Yl Benzoate

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Properties Simple | Detailed

Formula C33H40O10
IUPAC Name (1s,3r,4s,5s,7r,8s,9s,10z,12r,13r,14r)-4,8,13-triacetoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0 1,12 .0 5,7 ]hexadec-10-en-9-yl benzoate
Molecular Mass 596.665 g·mol−1
Heat of Formation -1551.8 ± 16.7 kJ·mol−1
Dipole Moment 4.84 ± 1.08 D
Volume 705.58 Å 3
Surface Area 469.96 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy -0.41 ± eV
Point Group Symmetry C1
Synonyms
  • 4a,7a-epoxy-5h-cyclopenta(a)cyclopropa(f)cyclodecen-4(1h)-one, 2,7,11-tris(acetyloxy)-10-(benzoyloxy)-1a,2,3,6,7,10,11,11a-octahydro-1,1,3,6,9-pentamethyl-, (1as-(1ar*,2r*,3s*,4ar*,6s*,7s*,7as*,8e,10r*,11r*,11as*))-
  • 7-benzoyl-ingol-3,8,12-acetate
  • 7-benzoylingol-3,8,12-triacetate
  • 7-boat
CAS Number(s)
  • 135467-87-7
InChIKey LPVJWXJBZPCDLM-HUWNQDJBSA-N
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