ChemSpider 2D Image | (2R)-3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(4,7,8-trihydroxydibenzo[b,f]oxepin-1-yl)-2-propenoyl]oxy}propanoic acid | C26H20O10

(2R)-3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(4,7,8-trihydroxydibenzo[b,f]oxepin-1-yl)-2-propenoyl]oxy}propanoic acid

  • Molecular FormulaC26H20O10
  • Average mass492.431 Da
  • Monoisotopic mass492.105652 Da
  • ChemSpider ID23339796

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(4,7,8-trihydroxydibenzo[b,f]oxepin-1-yl)-2-propenoyl]oxy}propanoic acid [ACD/IUPAC Name]
(2R)-3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(4,7,8-trihydroxydibenzo[b,f]oxepin-1-yl)-2-propenoyl]oxy}propansäure [German] [ACD/IUPAC Name]
Acide (2R)-3-(3,4-dihydroxyphényl)-2-{[(2E)-3-(4,7,8-trihydroxydibenzo[b,f]oxépin-1-yl)-2-propenoyl]oxy}propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,4-dihydroxy-α-[[(2E)-1-oxo-3-(4,7,8-trihydroxydibenz[b,f]oxepin-1-yl)-2-propen-1-yl]oxy]-, (αR)- [ACD/Index Name]
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoyl]oxypropanoic acid
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4,7,8-trihydroxydibenzo[b,f]oxepin-1-yl)prop-2-enoyl]oxy}propanoic acid
142115-17-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464633/
isosalvianolic acid C

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 853.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 130.0±3.0 kJ/mol
    Flash Point: 293.3±27.8 °C
    Index of Refraction: 1.752
    Molar Refractivity: 126.6±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.88
    ACD/LogD (pH 7.4): -0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 174 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 90.6±3.0 dyne/cm
    Molar Volume: 310.0±3.0 cm3

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