Cas no 114694-09-6 (1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)-)

1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- structure
114694-09-6 structure
Product Name:1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)-
CAS No:114694-09-6
MF:C29H48O3
MW:444.689629554749
CID:139902
PubChem ID:9547528
Update Time:2025-04-19

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

Names and Identifiers

    • (1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-(8-hydroxy-8-methylnonan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-y
    • 1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)-
    • 24,24-dihomo-1,25-dihydroxycholecalciferol
    • (1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-(7-hydroxy-1,7-dimethyl-octyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
    • 1,3-Cyclohexanediol, 4-methylene-5-((octahydro-1-(7-hydroxy-1,7-dimethyloctyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R-(1alpha(R*),3abeta,4E(1R*,3S*,5Z),7aalpha))-
    • 24,24-Dihomo-1,25-dihydroxyvitamin D3
    • MC 1147
    • (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-8-hydroxy-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • (5Z,7E)-(1S,3R)-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
    • LMST03020421
    • PRI 1890
    • 1alpha,25-dihydroxy-24a,24b-dihomovitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomocholecalciferol
    • 114694-09-6
    • Inchi： 1S/C29H48O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h12-13,20,24-27,30-32H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24-,25-,26+,27+,29-/m1/s1
    • InChI Key： NXSMZYQLQNEMOK-JSGLYZFWSA-N
    • SMILES： O[C@H]1C[C@@H](C(=C)/C(/C1)=C\C=C1/CCC[C@@]2(C)[C@H]/1CC[C@@H]2[C@H](C)CCCCCC(C)(C)O)O

Computed Properties

  • Exact Mass: 444.360345
  • Monoisotopic Mass: 444.360345
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 8
  • Complexity: 718
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 60.7
  • XLogP3: 6.2

Experimental Properties

  • Density: 1.04
  • Boiling Point: 586.2°Cat760mmHg
  • Flash Point: 242.4°C
  • Refractive Index: 1.542

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

114694-09-6 (1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)-) Related Products

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