ChemSpider 2D Image | (2S,3R)-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylic acid | C18H18O7

(2S,3R)-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylic acid

  • Molecular FormulaC18H18O7
  • Average mass346.331 Da
  • Monoisotopic mass346.105255 Da
  • ChemSpider ID57256991

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbonsäure [German] [ACD/IUPAC Name]
(2S,3R)-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylic acid [ACD/IUPAC Name]
5-Benzofurancarboxylic acid, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-, (2S,3R)- [ACD/Index Name]
Acide (2S,3R)-2-(4-hydroxy-3-méthoxyphényl)-3-(hydroxyméthyl)-7-méthoxy-2,3-dihydro-1-benzofurane-5-carboxylique [French] [ACD/IUPAC Name]
(2S,?3R)?-2,?3-?dihydro-?2-?(4-?hydroxy-?3-?methoxyphenyl)?-?3-?(hydroxymethyl)?-?7-?methoxy-?5-?Benzofurancarboxylic acid
185244-78-4 [RN]
Ceplignan

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 540.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 196.4±23.6 °C
    Index of Refraction: 1.620
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 1.86
    ACD/KOC (pH 5.5): 24.51
    ACD/LogD (pH 7.4): -0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 251.3±3.0 cm3

    Click to predict properties on the Chemicalize site


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