ChemSpider 2D Image | (1S,3R,4R,5R)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3-dihydroxy-5-[(4-hydroxy-3,5-dimethoxybenzoyl)oxy]cyclohexanecarboxylic acid | C25H26O13

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

  • Molecular FormulaC25H26O13
  • Average mass534.466 Da
  • Monoisotopic mass534.137329 Da
  • ChemSpider ID128938682

  • 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)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3-dihydroxy-5-[(4-hydroxy-3,5-dimethoxybenzoyl)oxy]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3-dihydroxy-5-[(4-hydroxy-3,5-dimethoxybenzoyl)oxy]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,4R,5R)-4-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,3-dihydroxy-5-[(4-hydroxy-3,5-diméthoxybenzoyl)oxy]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3,5-dimethoxy-, (1R,2R,3R,5S)-5-carboxy-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxycyclohexyl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 837.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.6±3.0 kJ/mol
Flash Point: 282.4±27.8 °C
Index of Refraction: 1.676
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 91.9±5.0 dyne/cm
Molar Volume: 334.8±5.0 cm3

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