Cas no 115890-56-7 ((3aS)-1,3aα,4,5,6,7,8,8aβ-Octahydro-5α-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexenyl]-3-methyl-8-methyleneazulene-4α,7α-diol)

(3aS)-1,3aα,4,5,6,7,8,8aβ-Octahydro-5α-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexenyl]-3-methyl-8-methyleneazulene-4α,7α-diol structure
115890-56-7 structure
Product Name:(3aS)-1,3aα,4,5,6,7,8,8aβ-Octahydro-5α-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexenyl]-3-methyl-8-methyleneazulene-4α,7α-diol
CAS No:115890-56-7
MF:C20H32O3
MW:320.466286659241
CID:207995
Update Time:2024-02-28

(3aS)-1,3aα,4,5,6,7,8,8aβ-Octahydro-5α-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexenyl]-3-methyl-8-methyleneazulene-4α,7α-diol Chemical and Physical Properties

Names and Identifiers

    • 4,7-Azulenediol,1,3a,4,5,6,7,8,8a-octahydro-5-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexen-1-yl]-3-methyl-8-methylene-,(3aS,4R,5S,7S,8aR)-
    • (3aS)-1,3aα,4,5,6,7,8,8aβ-Octahydro-5α-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexenyl]-3-methyl-8-methyleneazulene-4α,7α-diol
    • 4,7-Azulenediol,1,3a,4,5,6,7,8,8a-octahydro-5-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexen-1-yl]-3-...
    • 4,7-Azulenediol,1,3a,4,5,6,7,8,8a-octahydro-5-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexen-1-yl]-3-methyl-8-methylene-,(3aS,4R,5S,
    • 4,7-Azulenediol,1,3a,4,5,6,7,8,8a-octahydro-5-(4-hydroxy-1,5-dimethyl-5-hexenyl)-3-methyl-8-methylene-,[3aS-[3aa,4a,5a(1S*,4S*),7a,8ab]]-
    • 4,7-Azulenediol,1,3a,4,5,6,7,8,8a-octahydro-5-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexenyl]-3-methyl-8-methylene-,(3aS,4R,5S,7S,8aR)- (9CI)
    • Dictyotriol C
    • CID 101604220
    • 4,7-Azulenediol, 1,3a,4,5,6,7,8,8a-octahydro-5-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexen-1-yl]-3-methyl-8-methylene-, (3aS,4R,5S,7S,8aR)-
    • Inchi： 1S/C20H32O3/c1-11(2)17(21)9-7-12(3)16-10-18(22)14(5)15-8-6-13(4)19(15)20(16)23/h6,12,15-23H,1,5,7-10H2,2-4H3/t12-,15+,16+,17-,18+,19-,20-/m1/s1
    • InChI Key： BJMXLMHAHQUQQH-GFHTVSTESA-N
    • SMILES： O[C@@H]1[C@H]([C@H](C)CC[C@H](C(=C)C)O)C[C@@H](C(=C)[C@@H]2CC=C(C)[C@@H]12)O

Computed Properties

  • Exact Mass: 320.235
  • Monoisotopic Mass: 320.235
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 23
  • Rotatable Bond Count: 5
  • Complexity: 493
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 60.7

Experimental Properties

  • Density: 1.06±0.1 g/cm3(Predicted)
  • Boiling Point: 477.6±45.0 °C(Predicted)
  • pka: 14.48±0.20(Predicted)

(3aS)-1,3aα,4,5,6,7,8,8aβ-Octahydro-5α-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexenyl]-3-methyl-8-methyleneazulene-4α,7α-diol Related Literature

Related Categories

115890-56-7 ((3aS)-1,3aα,4,5,6,7,8,8aβ-Octahydro-5α-[(1R,4R)-4-hydroxy-1,5-dimethyl-5-hexenyl]-3-methyl-8-methyleneazulene-4α,7α-diol) Related Products

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