Cas no 100496-04-6 (1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4R)-4,5-dihydroxy-1,4,5-trimethyl-2-hexen-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-)

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4R)-4,5-dihydroxy-1,4,5-trimethyl-2-hexen-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)- structure
100496-04-6 structure
Product Name:1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4R)-4,5-dihydroxy-1,4,5-trimethyl-2-hexen-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-
CAS No:100496-04-6
MF:C28H44O4
MW:444.646569252014
CID:197741
PubChem ID:9547253
Update Time:2025-04-19

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4R)-4,5-dihydroxy-1,4,5-trimethyl-2-hexen-1-yl]octahydro-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-[(1R,3aS,7aR)-1-[(1R,2E,4R)-4,5-dihydroxy-1,4,5-trimethyl-2-hexen-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-
    • (1R,3S,5Z)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 1,24,25-trihydroxyergocalciferol
    • 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4R)-4,5-dihydroxy-1,4,5-trimethyl-2-hexen-1-yl]octahydro-7a-methyl-4H-i
    • (1alpha,3beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,24,25-tetrol
    • (1S,3R,5Z,7Z,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3,24,25-tetrol
    • 1,24,25-Trihydroxyvitamin D2
    • 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,24,25-tetrol, (1alpha,3beta,5Z,7E,22E)-
    • (5Z,7E,22E)-(1S,3R,24R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24,25-tetrol
    • (24R)-1alpha,24,25-trihydroxyvitamin D2
    • (24R)-1alpha,24,25-trihydroxyergocalciferol
    • 1-a,24R,25-Trihydroxyvitamin D2
    • 100496-04-6
    • 1-alpha,24R,25-Trihydroxyvitamin D2
    • (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • LMST03010051
    • CHEBI:166748
    • SCHEMBL4141647
    • (24R)-1alpha,24,25-trihydroxyvitamin D2 / (24R)-1alpha,24,25-trihydroxyergocalciferol
    • Inchi： 1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1
    • InChI Key： KRGCLKZOZQUAFK-ABEKVIRTSA-N
    • SMILES： O[C@@](C)(C(C)(C)O)/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@]12C

Computed Properties

  • Exact Mass: 444.32396g/mol
  • Monoisotopic Mass: 444.32396g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 5
  • Complexity: 806
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 3
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 444.6g/mol
  • XLogP3: 3.7
  • Topological Polar Surface Area: 80.9?2

Experimental Properties

  • Density: 1.11
  • Boiling Point: 615.7°Cat760mmHg
  • Flash Point: 260.1°C
  • Refractive Index: 1.567
  • PSA: 80.92000
  • LogP: 4.84160

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

Related Categories

100496-04-6 (1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4R)-4,5-dihydroxy-1,4,5-trimethyl-2-hexen-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-) Related Products

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