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  2. 65596-25-0
Names and Identifiers
  • Bacchotricuneatin A
  • (2R)-2α-(3-Furyl)-6aα-(hydroxymethyl)-1,2,4aβ,5,6,6a,9,10,10aβ,10b-decahydro-10bα-methyl-4-oxo-4H-naphtho[2,1-c]pyran-7-carboxylic acid γ-lactone
  • 1H,4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione, 3-(3-furanyl)-3,4,4a,5,6,11,12,12a-octahydro-4a-methyl-, [3R-(3.alpha.,4a.alpha.,4b.beta.,10aS*,12a.beta.)]-
  • 3-(Furan-3-yl)-4a-methyl-3,4,4a,5,6,11,12,12a-octahydro-1H,10H-furo[3',4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione
  • NSC-299115
  • BACCHOTRICUNEATIN A
  • DTXSID40984173
  • 65596-25-0
  • NSC299115
  • InChIKey:BLXXJMVVAYFKDR-UHFFFAOYSA-N
  • Inchi:InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h3,6,8,10,13,15-16H,2,4-5,7,9,11H2,1H3
  • SMILES:CC12CC(OC(=O)C1CCC34C2CCC=C3C(=O)OC4)C5=COC=C5
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 342.14676
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Rotatable Bond Count: 1
  • Monoisotopic Mass: 342.147
  • Heavy Atom Count: 25
  • Complexity: 655
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: 3
  • Topological Polar Surface Area: 65.7Ų

Experimental Properties

  • LogP: 3.56350
  • PSA: 65.74
  • Refractive Index: 1.593
  • Boiling Point: 587.1°C at 760 mmHg
  • Flash Point: 308.9°C
  • Density: 1.31
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