Cas no 89026-40-4 ((3aR)-3aα,6,7,7aα-Tetrahydro-6-methyl-3-methylene-6α-(4-oxopentyl)-2,5(3H,4H)-benzofurandione)

(3aR)-3aα,6,7,7aα-Tetrahydro-6-methyl-3-methylene-6α-(4-oxopentyl)-2,5(3H,4H)-benzofurandione structure
89026-40-4 structure
Product Name:(3aR)-3aα,6,7,7aα-Tetrahydro-6-methyl-3-methylene-6α-(4-oxopentyl)-2,5(3H,4H)-benzofurandione
CAS No:89026-40-4
MF:C15H20O4
MW:264.316905021667
CID:1937479
PubChem ID:13889982
Update Time:2024-03-01

(3aR)-3aα,6,7,7aα-Tetrahydro-6-methyl-3-methylene-6α-(4-oxopentyl)-2,5(3H,4H)-benzofurandione Chemical and Physical Properties

Names and Identifiers

    • (3aR)-3aα,6,7,7aα-Tetrahydro-6-methyl-3-methylene-6α-(4-oxopentyl)-2,5(3H,4H)-benzofurandione
    • Umbellifolide
    • 6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzouran-2,5-dione
    • Tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-2,5-(3H,4H)-benzofurandione, 9CI
    • 6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
    • 4,5-Dioxo-4,5-seco-11(13)-eudesmen-12,8b-olide
    • [3aR-(3aalpha,6alpha,7aalpha)]-Tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-2,5(3H,4H)-benzofurandione
    • CHEBI:174483
    • (+)-Umbellifolide
    • 89026-40-4
    • (3aR,6R,7aR)-6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzouran-2,5-dione
    • NCGC00384721-01!(3aR,6R,7aR)-6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
    • 2,5(3H,4H)-Benzofurandione, tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-, (3aR,6R,7aR)-
    • 2,5(3H,4H)-Benzofurandione, tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-, [3aR-(3aalpha,6alpha,7aalpha)]-
    • DTXSID801125340
    • 9GAP3C3DDW
    • SCHEMBL21807699
    • (3AS,6S,7AS)-6-METHYL-3-METHYLIDENE-6-(4-OXIDANYLIDENEPENTYL)-3A,4,7,7A-TETRAHYDRO-1-BENZOFURAN-2,5-DIONE
    • (3aR,6R,7aR)-6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
    • Umbellifolide, (+)-
    • (3aR,6R,7aR)-Tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-2,5(3H,4H)-benzofurandione
    • CHEBI:181193
    • Inchi： 1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3/t11-,12-,15-/m1/s1
    • InChI Key： MIRSLSRVCIOISZ-LALPHHSUSA-N
    • SMILES： O1[C@]2([H])C[C@@](C)(CCCC(=O)C)C(=O)C[C@]2([H])C(=C)C1=O

Computed Properties

  • Exact Mass: 264.13615911g/mol
  • Monoisotopic Mass: 264.13615911g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 19
  • Rotatable Bond Count: 4
  • Complexity: 451
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.2
  • Topological Polar Surface Area: 60.4?2

(3aR)-3aα,6,7,7aα-Tetrahydro-6-methyl-3-methylene-6α-(4-oxopentyl)-2,5(3H,4H)-benzofurandione Related Literature

Related Categories

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