Cas no 77-16-7 (2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylicacid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester,(3E,3aS,4aR,7aS,9aS,9bS)-)

2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylicacid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester,(3E,3aS,4aR,7aS,9aS,9bS)- structure
77-16-7 structure
Product Name:2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylicacid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester,(3E,3aS,4aR,7aS,9aS,9bS)-
CAS No:77-16-7
MF:C15H14O6
MW:290.268064975739
CID:569504
PubChem ID:5281545
Update Time:2025-04-19

2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylicacid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester,(3E,3aS,4aR,7aS,9aS,9bS)- Chemical and Physical Properties

Names and Identifiers

    • 2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylicacid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester,(3E,3aS,4aR,7aS,9aS,9bS)-
    • plumericin
    • (3aS,9aS)-3-((E)-Aethyliden)-2-oxo-(3ar,4at,7at,7bt)-3,3a,7a,7b-tetrahydro-2H,4aH-1,4,5-trioxa-dicyclopent[a,hi]inden-7-carbonsaeure-methylester
    • (3aS,9aS)-3-((E)-ethyliden)-2-oxo-(3ar,4at,7at,7bt)-3,3a,7a,7b-tetrahydro-2H,4aH-1,4,5-trioxa-dicyclopent[a,hi]indene-7-carboxylic acid methyl ester
    • C09796
    • CHEMBL517300
    • isoplumericin
    • NSC112152
    • PLUMERICINE
    • Plurnericin
    • SureCN4894690
    • BDBM50480284
    • (+)-PLUMERICIN
    • DTXSID301018956
    • PLUMERICIN [MI]
    • 2H,4aH-1,4,5-Trioxadicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester, (3E,3aS,4aR,7aS,9aS,9bS)-
    • 77-16-7
    • SCHEMBL4894690
    • Q27108026
    • L0126U506Z
    • UNII-L0126U506Z
    • 2H,4aH-1,4,5-Trioxadicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester, (3aS-(3E,3a.alpha.,4a.beta.,7a.beta.,9aR*,9b.beta.))-
    • (1R,5S,8S,9S,10S)-PLUMERICIN
    • 2H,4,5-Trioxa-1H-dicyclopent[a,hi]indene-7-carboxylic acid, 3-ethylidene-3,3a.beta.,7a.alpha.,9b.alpha.-tetrahydro-2-oxo-, methyl ester
    • NSC 112152
    • CHEBI:8274
    • NCI-112152
    • methyl (E)-ethylidene(oxo)[?]carboxylate
    • NSC-112152
    • methyl (1S,4S,8R,10S,11E,14S)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
    • 2H,4aH-1,4,5-Trioxadicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester, (3aS-(3E,3aalpha,4abeta,7abeta,9aR*,9bbeta))-
    • 2H,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylic acid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester, [3aS-(3E,3a.alpha.,4a.beta.,7a.beta.,9aR*,9b.beta.)]-
    • Inchi： 1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1
    • InChI Key： VFXXNAVZODKBIW-JKXVGBJFSA-N
    • SMILES： O1[C@@H]2[C@H]3[C@@H](C(C(=O)OC)=CO2)C=C[C@]23[C@@H]1/C(=C\C)/C(=O)O2

Computed Properties

  • Exact Mass: 290.07900
  • Monoisotopic Mass: 290.07903816g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 2
  • Complexity: 630
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.8
  • Topological Polar Surface Area: 71.1?2

Experimental Properties

  • Density: 1.2451 (rough estimate)
  • Boiling Point: 352.36°C (rough estimate)
  • Refractive Index: 1.4359 (estimate)
  • PSA: 71.06000
  • LogP: 0.84250
  • Specific Rotation: D25 +197.5 ±2° (c = 0.982 in chloroform)

2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylicacid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester,(3E,3aS,4aR,7aS,9aS,9bS)- Related Literature

Related Categories

77-16-7 (2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylicacid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester,(3E,3aS,4aR,7aS,9aS,9bS)-) Related Products

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