ChemSpider 2D Image | (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4,5-dihydroxy-1-methoxycyclohexanecarboxylic acid | C17H20O9

(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4,5-dihydroxy-1-methoxycyclohexanecarboxylic acid

  • Molecular FormulaC17H20O9
  • Average mass368.335 Da
  • Monoisotopic mass368.110718 Da
  • ChemSpider ID58802201

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4,5-dihydroxy-1-methoxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4,5-dihydroxy-1-methoxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-4,5-dihydroxy-1-méthoxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,5-dihydroxy-1-methoxy-, (1S,3R,4R,5R)- [ACD/Index Name]
374728-77-5 [RN]
3-O-Caffeoyl-1-methylquinic acid
WuXiNP03515

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 623.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 226.2±25.0 °C
    Index of Refraction: 1.646
    Molar Refractivity: 86.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): -1.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 154 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 84.1±5.0 dyne/cm
    Molar Volume: 239.4±5.0 cm3

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