(2R,4A'S,7'R,7A'R,9A'R)-6',7'-Dimethyl-3'-Oxo-1',7',7A',9A'-Tetrahydrospiro[Oxirane-2,4'-Pentaleno[1,6A-C]Pyran]-9'-Carboxylic Acid

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Properties Simple | Detailed

Formula C15H16O5
IUPAC Name (1r,4ar,6ar,7r,9as)-7,8-dimethyl-2-oxo-spiro[4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid
Molecular Mass 276.285 g·mol−1
Heat of Formation -658.8 ± 16.7 kJ·mol−1
Dipole Moment 5.42 ± 1.08 D
Volume 313.32 Å 3
Surface Area 264.78 Å 2
HOMO Energy -9.99 ± 0.55 eV
LUMO Energy -0.53 ± eV
Point Group Symmetry C1
Synonyms
  • antibiotic pa-132
  • arenaemycin e
  • arenemycine
  • pa-132
  • spiro(oxirane-2,1'(2h)-pentaleno(1,6a-c)pyran)-5'-carboxylic acid, 4',4'a,6'a,7'-tetrahydro-7',8'-dimethyl-2'-oxo-, (1'r-(1'-alpha,4'a-alpha,6'a-beta,7'-alpha,9'as*))-
CAS Number(s)
  • 31501-48-1
InChIKey NUPNVWUYFVEAIT-ULEBWITMSA-N
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