Cas no 31824-11-0 (2-Butenoic acid,2-methyl-,(3aR,4S,6E,9S,10Z,11aS)-2,3,3a,4,5,8,9,11a-octahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester)

2-Butenoic acid,2-methyl-,(3aR,4S,6E,9S,10Z,11aS)-2,3,3a,4,5,8,9,11a-octahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester structure
31824-11-0 structure
Product Name:2-Butenoic acid,2-methyl-,(3aR,4S,6E,9S,10Z,11aS)-2,3,3a,4,5,8,9,11a-octahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester
CAS No:31824-11-0
MF:C20H26O5
MW:346.417446613312
CID:312793
PubChem ID:102597438
Update Time:2025-04-19

2-Butenoic acid,2-methyl-,(3aR,4S,6E,9S,10Z,11aS)-2,3,3a,4,5,8,9,11a-octahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester Chemical and Physical Properties

Names and Identifiers

    • 2-Butenoic acid,2-methyl-,(3aR,4S,6E,9S,10Z,11aS)-2,3,3a,4,5,8,9,11a-octahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester
    • [(3aR,4S,6E,9S,10Z,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
    • 83EYM5HY0T
    • GERMACRA-1(10),4,11(13)-TRIEN-12-OIC ACID, 3.BETA.,6.BETA.,8.ALPHA.-TRIHYDROXY-, 12,6-LACTONE, 8-(2-METHYLCROTONATE)
    • 2-BUTENOIC ACID, 2-METHYL-, (3AR,4S,6E,9S,10Z,11AS)-2,3,3A,4,5,8,9,11A-OCTAHYDRO-9-HYDROXY-6,10-DIMETHYL-3-METHYLENE-2-OXOCYCLODECA(B)FURAN-4-YL ESTER
    • UNII-83EYM5HY0T
    • CHEMBL3403920
    • 31824-11-0
    • GERMACRA-1(10),4,11(13)-TRIEN-12-OIC ACID, 3beta,6beta,8alpha-TRIHYDROXY-, 12,6-LACTONE, 8-(2-METHYLCROTONATE)
    • C09518
    • CHEBI:7603
    • CHEMBL2380798
    • Q27107538
    • Nobilin
    • BDBM50433432
    • 3-Epinobilin
    • Inchi： 1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6+,13-10-/t15-,16-,17-,18+/m0/s1
    • InChI Key： QFINJHBXXJQKPB-UNYVMELBSA-N
    • SMILES： O1C(C(=C)[C@H]2[C@@H]1C=C(C)[C@H](CC=C(C)C[C@@H]2OC(/C(=C/C)/C)=O)O)=O |c:12,t:7|

Computed Properties

  • Exact Mass: 346.17808
  • Monoisotopic Mass: 346.17802393g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 3
  • Complexity: 668
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 3
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.5
  • Topological Polar Surface Area: 72.8?2

Experimental Properties

  • PSA: 72.83

2-Butenoic acid,2-methyl-,(3aR,4S,6E,9S,10Z,11aS)-2,3,3a,4,5,8,9,11a-octahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester Related Literature

Related Categories

31824-11-0 (2-Butenoic acid,2-methyl-,(3aR,4S,6E,9S,10Z,11aS)-2,3,3a,4,5,8,9,11a-octahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester) Related Products

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