Cas no 111687-67-3 (1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI))

1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI) structure
111687-67-3 structure
Product Name:1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI)
CAS No:111687-67-3
MF:C26H42O3
MW:402.609888553619
CID:184217
PubChem ID:9547303
Update Time:2025-04-19

1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • (1R,3S,5E)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-4H-inden-4-ylidene
    • 1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI)
    • 1-hydroxy-22-oxavitamin D3
    • (1S,3R,5E,7E,9xi,17xi,20S)-20-(3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol
    • 1,3-Cyclohexanediol, 4-methylene-5-(2-(octahydro-7a-methyl-1-(1-(3-methylbutoxy)ethyl)-4H-inden-4-ylidene)ethylidene)-, (1S-(1alpha(R*),3abeta,4E(1S*,3R*,5Z),7aalpha))-
    • SCHEMBL9328663
    • (5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
    • 1alpha-Hydroxy-22-oxavitamin D3/1alpha-hydroxy-22-oxacholecalciferol
    • LMST03020044
    • 111687-67-3
    • 1alpha-hydroxy-22-oxavitamin D3 / 1alpha-hydroxy-22-oxacholecalciferol
    • CHEBI:173060
    • (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • Inchi： 1S/C26H42O3/c1-17(2)12-14-29-19(4)23-10-11-24-20(7-6-13-26(23,24)5)8-9-21-15-22(27)16-25(28)18(21)3/h8-9,17,19,22-25,27-28H,3,6-7,10-16H2,1-2,4-5H3/b20-8+,21-9-/t19-,22+,23+,24-,25-,26+/m0/s1
    • InChI Key： OSURJGQBRKBWMU-JRTYMHBXSA-N
    • SMILES： O(CCC(C)C)[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C(=C)[C@H](C[C@@H](C\3)O)O)/CCC[C@@]21C

Computed Properties

  • Exact Mass: 402.313395
  • Monoisotopic Mass: 402.313395
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 6
  • Complexity: 646
  • 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: 49.7
  • XLogP3: 4.9

Experimental Properties

  • Density: 1.04
  • Boiling Point: 530.1°Cat760mmHg
  • Flash Point: 274.4°C
  • Refractive Index: 1.535

1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI) Related Literature

111687-67-3 (1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI)) Related Products

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