Cas no 130447-37-9 (1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S)-)

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S)- structure
130447-37-9 structure
Product Name:1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S)-
CAS No:130447-37-9
MF:C26H44O3
MW:404.625768661499
CID:152263
PubChem ID:9547326
Update Time:2025-04-19

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S)- Chemical and Physical Properties

Names and Identifiers

    • 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S)-
    • (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
    • 1,25-dihydroxy-19-norvitamin D3
    • 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-...
    • 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethyl
    • 19-NORCALCITROL
    • (7E)-(1R,3R)-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol
    • 19-Nor-22(E)
    • 19-Nor-9,10-secocholesta-5,7-diene-1,3,25-triol, (1alpha,3beta,7E)-
    • 1alpha,25-(OH)2-19-Nor-vitamin D3
    • 1alpha,25-dihydroxy-19-norcholecalciferol
    • 1alpha,25-dihydroxy-19-norvitamin D3
    • 20-Epi-19-nor-1,25-(OH)2 D3
    • CHEMBL119386
    • Ro 27-5256
    • 1,3-cis-25-Dihydroxy-19-norvitamin D3
    • LMST03020074
    • 1alpha,25-dihydroxy-19-norvitamin D3 / 1alpha,25-dihydroxy-19-norcholecalciferol
    • UNII-K5ZM856PSA
    • SCHEMBL12047912
    • 130447-37-9
    • 19-NOR-1.ALPHA.,25-DIHYDROXYVITAMIN D3
    • PKFBWEUIKKCWEW-WEZTXPJVSA-N
    • K5ZM856PSA
    • 19-Nor-vitamin D
    • 1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-1-((1R)-5-HYDROXY-1,5-DIMETHYLHEXYL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-, (1R,3S)-
    • Inchi： 1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24+,26-/m1/s1
    • InChI Key： PKFBWEUIKKCWEW-WEZTXPJVSA-N
    • SMILES： OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@H](C[C@@H](C/3)O)O)/CCC[C@]12C

Computed Properties

  • Exact Mass: 404.329045
  • Monoisotopic Mass: 404.329045
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 6
  • Complexity: 607
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 60.7
  • XLogP3: 5.2

Experimental Properties

  • Density: 1.121
  • Boiling Point: 552°C at 760 mmHg
  • Flash Point: 234.1°C
  • Refractive Index: 1.603
  • PSA: 60.69000
  • LogP: 5.53860

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S)- Related Literature

130447-37-9 (1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S)-) Related Products

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