ChemSpider 2D Image | (1S,3R,4R,5R)-4-Acetoxy-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylic acid | C18H20O10

(1S,3R,4R,5R)-4-Acetoxy-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylic acid

  • Molecular FormulaC18H20O10
  • Average mass396.345 Da
  • Monoisotopic mass396.105652 Da
  • ChemSpider ID76801345

  • 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-Acetoxy-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-4-Acetoxy-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,4R,5R)-4-acétoxy-3-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-(acetyloxy)-3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, (1S,3R,4R,5R)- [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: 652.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 234.0±25.0 °C
Index of Refraction: 1.646
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 86.7±5.0 dyne/cm
Molar Volume: 252.5±5.0 cm3

Click to predict properties on the Chemicalize site


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