ChemSpider 2D Image | (1S,3R,4R,5R)-1-(4-Biphenylylmethoxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid | C29H28O8

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

  • Molecular FormulaC29H28O8
  • Average mass504.528 Da
  • Monoisotopic mass504.178406 Da
  • ChemSpider ID8681094

  • 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)-1-(4-Biphenylylmethoxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-1-(4-Biphenylylmethoxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid [ACD/IUPAC Name]
(1S,3R,4R,5R)-1-(biphenyl-4-ylmethoxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid
Acide (1S,3R,4R,5R)-1-(4-biphénylylméthoxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1-([1,1'-biphenyl]-4-ylmethoxy)-3,4-dihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1S,3R,4R,5R)- [ACD/Index Name]
(1S,3R,4R,5R)-1-(Biphenyl-4-ylmethoxy)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-phenyl)-acryloyloxy]-cyclohexanecarboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL435572/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 726.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 241.2±26.4 °C
Index of Refraction: 1.674
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 3.80
ACD/KOC (pH 5.5): 24.05
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 359.2±5.0 cm3

Click to predict properties on the Chemicalize site


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