Cas no 4297-61-4 (3-A-acetyldiacetoxyscirpenol)

3-A-acetyldiacetoxyscirpenol structure
3-A-acetyldiacetoxyscirpenol structure
Product Name:3-A-acetyldiacetoxyscirpenol
CAS No:4297-61-4
MF:C21H28O8
MW:408.442227363586
CID:928608
PubChem ID:9909372
Update Time:2025-04-19

3-A-acetyldiacetoxyscirpenol Chemical and Physical Properties

Names and Identifiers

    • 3-A-acetyldiacetoxyscirpenol
    • 3,4,15-Triacetoxy-scirpen
    • 3,4,15-triacetoxyscirpene
    • 3,4,15-TRIACETOXYSCIRPENOL
    • triacetoxyscirpene
    • triacetoxyscirpenol
    • CHEMBL1079365
    • C21H28O8
    • 3alpha,4beta,15-Triacetoxy-12,13-epoxytrichothec-9-ene
    • 4297-61-4
    • Acetyl diacetoxyscirpenol
    • [(1S,2R,7R,9R,10R,11S,12S)-10,11-diacetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
    • D2T6D1C5LU
    • ANGUIDOL TRIACETATE
    • 3-Acetyl DAS
    • Acetylanguidine
    • UNII-D2T6D1C5LU
    • SCIRPENOL TRIACETATE
    • SCIRPENETRIOL TRIACETATE
    • Anguidine, acetyl(triacetoxyscirpene)
    • NSC 267031
    • NSC-267031
    • Trichothec-9-ene-3alpha,4beta,15-triol, 12,13-epoxy-, triacetate
    • Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, triacetate, (3alpha,4beta)-
    • TRICHOTHEC-9-ENE-3,4,15-TRIOL, 12,13-EPOXY-, 3,4,15-TRIACETATE, (3.ALPHA.,4.BETA.)-
    • 3.ALPHA.,4.BETA.,15-TRIACETOXY-12,13-EPOXYTRICHOTHEC-9-ENE
    • Inchi： 1S/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3/t15-,16-,17-,18-,19-,20-,21+/m1/s1
    • InChI Key： YWQOKOBRSAAKTG-SUZJGXHKSA-N
    • SMILES： O1C[C@]21[C@H]1[C@@H]([C@H]([C@]2(C)[C@@]2(COC(C)=O)CCC(C)=C[C@H]2O1)OC(C)=O)OC(C)=O

Computed Properties

  • Exact Mass: 408.17800
  • Monoisotopic Mass: 408.178
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 7
  • Complexity: 790
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 101A^2
  • XLogP3: 0.8

Experimental Properties

  • Density: 1.291
  • Boiling Point: 477.352°C at 760 mmHg
  • Flash Point: 206.022°C
  • Refractive Index: 1.543
  • PSA: 100.66000
  • LogP: 1.69570

3-A-acetyldiacetoxyscirpenol Security Information

  • Hazardous Material transportation number：UN 3172
  • Hazard Category Code： 26/27/28
  • Safety Instruction： 22-36/37/39-45
  • Hazardous Material Identification： T+
  • Packing Group：I
  • Hazard Level：6.1(a)
  • HazardClass：6.1(a)
  • PackingGroup：I
  • Safety Term：6.1(a)
  • Packing Group：I
  • Storage Condition：2-8°C

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