Cas no 68852-48-2 ((3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,9a,9b-decahydroazuleno[4,5-b]furan-3,4-diyl (2E,2'E)bis(2-methylbut-2-enoate))

(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,9a,9b-decahydroazuleno[4,5-b]furan-3,4-diyl (2E,2'E)bis(2-methylbut-2-enoate) structure
68852-48-2 structure
Product Name:(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,9a,9b-decahydroazuleno[4,5-b]furan-3,4-diyl (2E,2'E)bis(2-methylbut-2-enoate)
CAS No:68852-48-2
MF:C25H34O7
MW:446.533268451691
CID:1730405
PubChem ID:6440416
Update Time:2024-03-01

(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,9a,9b-decahydroazuleno[4,5-b]furan-3,4-diyl (2E,2'E)bis(2-methylbut-2-enoate) Chemical and Physical Properties

Names and Identifiers

    • (3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,9a,9b-decahydroazuleno[4,5-b]furan-3,4-diyl (2E,2'E)bis(2-methylbut-2-enoate)
    • (3S)-3aβ,4,5,6,6aα,7,9aα,9bβ-Octahydro-6α-hydroxy-3,6,9-trimethyl-3β,4β-bis[[(Z)-2-methyl-1-oxo-2-butenyl]oxy]azuleno[4,5-b]furan-2(3H)-one
    • Gradolide
    • 2-Butenoic acid, 2-methyl-, (3S,3aR,4S,6S,6aS,9aS,9bS)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-6-hydroxy-3,6,9-trimethyl-2-oxoazuleno(4,5-b)furan-3,4-diyl ester, (2Z,2'Z)-
    • CHEBI:5529
    • C09468
    • 68852-48-2
    • 2-Butenoic acid, 2-methyl-, 1,1'-[(3S,3aR,4S,6S,6aS,9aS,9bS)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-6-hydroxy-3,6,9-trimethyl-2-oxoazuleno[4,5-b]furan-3,4-diyl] ester
    • Q27106793
    • [(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
    • DTXSID501099603
    • Inchi： 1S/C25H34O7/c1-8-13(3)21(26)30-17-12-24(6,29)16-11-10-15(5)18(16)20-19(17)25(7,23(28)31-20)32-22(27)14(4)9-2/h8-10,16-20,29H,11-12H2,1-7H3/b13-8-,14-9-/t16-,17-,18+,19+,20-,24-,25-/m0/s1
    • InChI Key： BCRODGCGQKENCQ-SHQNSFORSA-N
    • SMILES： O1C([C@](C)([C@@H]2[C@H](C[C@@](C)([C@H]3CC=C(C)[C@H]3[C@H]12)O)OC(/C(=C\C)/C)=O)OC(/C(=C\C)/C)=O)=O

Computed Properties

  • Exact Mass: 446.230453
  • Monoisotopic Mass: 446.230453
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 6
  • Complexity: 913
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 99.1
  • XLogP3: 3.5

Experimental Properties

  • Density: 1.2
  • Boiling Point: 568.1°C at 760 mmHg
  • Flash Point: 185.4°C
  • Refractive Index: 1.546

(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,9a,9b-decahydroazuleno[4,5-b]furan-3,4-diyl (2E,2'E)bis(2-methylbut-2-enoate) Related Literature

Related Categories

68852-48-2 ((3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,9a,9b-decahydroazuleno[4,5-b]furan-3,4-diyl (2E,2'E)bis(2-methylbut-2-enoate)) Related Products

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