Cas no 135529-33-8 (1,4-Naphthalenedione,3-chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-,(2S,3R)-)

1,4-Naphthalenedione,3-chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-,(2S,3R)- structure
135529-33-8 structure
Product Name:1,4-Naphthalenedione,3-chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-,(2S,3R)-
CAS No:135529-33-8
MF:C25H31ClO5
MW:446.963647127151
CID:169450
PubChem ID:6444022
Update Time:2025-04-19

1,4-Naphthalenedione,3-chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-,(2S,3R)- Chemical and Physical Properties

Names and Identifiers

    • 1,4-Naphthalenedione,3-chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-,(2S,3R)-
    • (2S,3R)-3-chloro-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,7-trihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
    • 1,4-Naphthalenedione,3-chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihyd...
    • naphthomevalin
    • (2S,3R)-3-chloro-2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,5,7-trihydroxy-3-(3-methylbut-2-en-1-yl)-2,3-dihydronaphthalene-1,4-dione
    • 1,4-Naphthalenedione, 3-chloro-2-(3,7-dimethyl-2,6-octadienyl)-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-butenyl)-, (2S-(2alpha,2(E),3beta))-
    • (2S,3R)-3-Chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-1,4-naphthalenedione
    • 135529-33-8
    • CHEBI:221442
    • CHEMBL4292932
    • DTXSID001102219
    • Inchi： 1S/C25H31ClO5/c1-15(2)7-6-8-17(5)10-12-25(31)22(29)19-13-18(27)14-20(28)21(19)23(30)24(25,26)11-9-16(3)4/h7,9-10,13-14,27-28,31H,6,8,11-12H2,1-5H3/b17-10+/t24-,25-/m0/s1
    • InChI Key： DRVVWOVFACYRGZ-GFNWSNCPSA-N
    • SMILES： Cl[C@]1(C(C2C(=CC(=CC=2C([C@]1(C/C=C(\C)/CC/C=C(\C)/C)O)=O)O)O)=O)C/C=C(\C)/C

Computed Properties

  • Exact Mass: 446.18613
  • Monoisotopic Mass: 446.186002
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 7
  • Complexity: 790
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 94.8
  • XLogP3: 6.5

Experimental Properties

  • Density: 1.24
  • Boiling Point: 618.8°C at 760 mmHg
  • Flash Point: 328.1°C
  • Refractive Index: 1.594
  • PSA: 94.83

1,4-Naphthalenedione,3-chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-,(2S,3R)- Related Literature

Related Categories

135529-33-8 (1,4-Naphthalenedione,3-chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-,(2S,3R)-) Related Products

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