Cas no 58702-12-8 (1,3-Cyclohexanediol,5-[(2E)-2-[(1S,3aS,7aR)-1-ethyloctahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-)

1,3-Cyclohexanediol,5-[(2E)-2-[(1S,3aS,7aR)-1-ethyloctahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)- structure
58702-12-8 structure
Product Name:1,3-Cyclohexanediol,5-[(2E)-2-[(1S,3aS,7aR)-1-ethyloctahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-
CAS No:58702-12-8
MF:C21H32O2
MW:316.477586746216
CID:372364
PubChem ID:78265177
Update Time:2025-04-19

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

Names and Identifiers

    • 1,3-Cyclohexanediol,5-[(2E)-2-[(1S,3aS,7aR)-1-ethyloctahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-
    • (5Z)-5-[(2Z)-2-(1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 1-hydroxypregnacalciferol
    • SCHEMBL1892561
    • 1alpha-(OH)Pregnacalciferol
    • AS-82196
    • 58702-12-8
    • 1,3-Cyclohexanediol, 5-((1-ethyloctahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1S-(1alpha,3abeta,4E(Z(1S*,3R*))7aalpha))-
    • Inchi： 1S/C21H32O2/c1-4-17-9-10-19-15(6-5-11-21(17,19)3)7-8-16-12-18(22)13-20(23)14(16)2/h7-8,17-20,22-23H,2,4-6,9-13H2,1,3H3/b15-7+,16-8-/t17-,18+,19-,20-,21+/m0/s1
    • InChI Key： XMDLIEZJERQGEY-ZHFUSYIKSA-N
    • SMILES： O[C@H]1C[C@@H](C(=C)/C(/C1)=C\C=C1/CCC[C@]2(C)[C@@H](CC)CC[C@H]2/1)O

Computed Properties

  • Exact Mass: 316.24023
  • Monoisotopic Mass: 316.24023
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 23
  • Rotatable Bond Count: 2
  • Complexity: 530
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 5
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 40.5
  • XLogP3: 4.2

Experimental Properties

  • Density: 1.06
  • Boiling Point: 470.3°Cat760mmHg
  • Flash Point: 210.3°C
  • Refractive Index: 1.554

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

58702-12-8 (1,3-Cyclohexanediol,5-[(2E)-2-[(1S,3aS,7aR)-1-ethyloctahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-) Related Products

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