Cas no 26296-56-0 (Ethanone,1-[(2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]-)

Ethanone,1-[(2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]- structure
26296-56-0 structure
Product Name:Ethanone,1-[(2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]-
CAS No:26296-56-0
MF:C13H14O3
MW:218.248464107513
CID:272892
PubChem ID:441948
Update Time:2025-04-19

Ethanone,1-[(2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]- Chemical and Physical Properties

Names and Identifiers

    • Ethanone,1-[(2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]-
    • TOXOL
    • 1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
    • Ethanone, 1-((2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-
    • 1-((2S,3R)-2,3-Dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone
    • Ethanone, 1-(2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-, (2S-trans)-
    • YQX3QAA4JL
    • UNII-YQX3QAA4JL
    • CHEBI:9645
    • C08979
    • Ketone, 2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofuranyl methyl, (2S,3S)-
    • Benzofuran, 5-acetyl-2,3-dihydro-3-hydroxy-2-isopropenyl-, (2S,3R)-(-)-
    • NSC-247530
    • 26296-56-0
    • Q7830449
    • 5-Acetyl-3-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran
    • Coumarin i,-Propen
    • 1-(3-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran-5-yl)ethanone
    • NSC247530
    • 3-Hydroxytremetone
    • 1-[3-Hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one
    • DTXSID70949159
    • Inchi： 1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m1/s1
    • InChI Key： KWZYQHQNOWRQRG-OLZOCXBDSA-N
    • SMILES： O1C2C=CC(C(C)=O)=CC=2[C@H]([C@@H]1C(=C)C)O

Computed Properties

  • Exact Mass: 218.09432
  • Monoisotopic Mass: 218.094294304g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2
  • Complexity: 310
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.8
  • Topological Polar Surface Area: 46.5?2

Experimental Properties

  • PSA: 46.53

Ethanone,1-[(2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]- Related Literature

Related Categories

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