ChemSpider 2D Image | (2S,5'R)-7-chloro-4-hydroxy-3',6-dimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohex-2-ene]-1',3-dione | C16H15ClO6

(2S,5'R)-7-chloro-4-hydroxy-3',6-dimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

  • Molecular FormulaC16H15ClO6
  • Average mass338.740 Da
  • Monoisotopic mass338.055725 Da
  • ChemSpider ID23338086

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5128-41-6 [RN]
(2S,5'R)-7-chloro-4-hydroxy-3',6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
(2S,6'R)-(7-Chloro-6-methoxy-4-hydroxy-benzofuran-3-on)-2-spiro-1'-(2'-methoxy-6'-methyl-cyclohex-2'-en-4'-one)
(2S,6'R)-7-chloro-4-hydroxy-2',6-dimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione [ACD/IUPAC Name]
4-O-Demethyl Griseofulvin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1612/
spiro[benzofuran-2(3H),1'-cyclohex[2]ene]-3,4'-dione, 7-chloro-4-hydroxy-2',6-dimethoxy-6'-methyl-, (2S,6'R)- [ACD/Index Name]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 600.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 317.1±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 80.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 343.14
    ACD/KOC (pH 5.5): 2194.96
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 34.50
    ACD/KOC (pH 7.4): 220.66
    Polar Surface Area: 82 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 61.1±5.0 dyne/cm
    Molar Volume: 230.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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