Cas no 38965-84-3 (Chloronectrin)

Chloronectrin structure
Chloronectrin structure
Product Name:Chloronectrin
CAS No:38965-84-3
MF:C25H33ClO6
MW:464.978927373886
CID:2001627
PubChem ID:53439631
Update Time:2025-04-21

Chloronectrin Chemical and Physical Properties

Names and Identifiers

    • Chloronectrin
    • [5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] acetate
    • 38965-84-3
    • 5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate
    • DTXSID40702051
    • [(E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] acetate
    • SCHEMBL20819708
    • Inchi: 1S/C25H33ClO6/c1-13(7-9-18-23(30)19(12-27)15(3)22(26)24(18)31)21(32-17(5)28)11-25(6)14(2)8-10-20(29)16(25)4/h7,12,14,16,21,30-31H,8-11H2,1-6H3
    • InChI Key: JIHNIFVHUVCKQA-UHFFFAOYSA-N
    • SMILES: ClC1C(C)=C(C=O)C(=C(C=1O)CC=C(C)C(CC1(C)C(C)C(CCC1C)=O)OC(C)=O)O

Computed Properties

  • Exact Mass: 464.197
  • Monoisotopic Mass: 464.197
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 8
  • Complexity: 736
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 4
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 1
  • Topological Polar Surface Area: 101A^2
  • XLogP3: 5.7
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