ChemSpider 2D Image | 4-Caffeoylshikimic acid | C16H16O8

4-Caffeoylshikimic acid

  • Molecular FormulaC16H16O8
  • Average mass336.293 Da
  • Monoisotopic mass336.084503 Da
  • ChemSpider ID52084658

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4S,5R)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,5-dihydroxy-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3R,4S,5R)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,5-dihydroxy-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
180842-65-3 [RN]
1-Cyclohexene-1-carboxylic acid, 4-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxy-, (3R,4S,5R)- [ACD/Index Name]
4-Caffeoylshikimic acid
Acide (3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-3,5-dihydroxy-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
(3R,4S,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexene-1-carboxylic acid
1177319-06-0 [RN]
4-O-Caffeoylshikimic acid

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

80J8ZT4K3I [DBID]
UNII:80J8ZT4K3I [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 665.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.8±3.0 kJ/mol
    Flash Point: 248.1±25.0 °C
    Index of Refraction: 1.689
    Molar Refractivity: 80.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): -1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.67
    ACD/LogD (pH 7.4): -2.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 145 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 93.2±5.0 dyne/cm
    Molar Volume: 210.0±5.0 cm3

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