ChemSpider 2D Image | (2S,3Z,4R)-4-{2-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-(2-hydroxyethylidene)-2-(beta-D-mannopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylic acid | C24H30O14

(2S,3Z,4R)-4-{2-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-(2-hydroxyethylidene)-2-(β-D-mannopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylic acid

  • Molecular FormulaC24H30O14
  • Average mass542.487 Da
  • Monoisotopic mass542.163574 Da
  • ChemSpider ID127383794

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3Z,4R)-4-{2-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-(2-hydroxyethyliden)-2-(β-D-mannopyranosyloxy)-3,4-dihydro-2H-pyran-5-carbonsäure [German] [ACD/IUPAC Name]
(2S,3Z,4R)-4-{2-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-(2-hydroxyethylidene)-2-(β-D-mannopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylic acid [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 5-carboxy-3,4-dihydro-3-(2-hydroxyethylidene)-2-(β-D-mannopyranosyloxy)-, α-[2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3Z,4R)- [ACD/Index Name]
Acide (2S,3Z,4R)-4-{2-[2-(3,4-dihydroxyphényl)éthoxy]-2-oxoéthyl}-3-(2-hydroxyéthylidène)-2-(β-D-mannopyranosyloxy)-3,4-dihydro-2H-pyrane-5-carboxylique [French] [ACD/IUPAC Name]
(4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
Compound NP-008763
NCGC00384520-01C24H30O142H-Pyran-4-acetic acid, 5-carboxy-2-(β-D-glucopyranosyloxy)-3,4-dihydro-3-(2-hydroxyethylidene)-, α-[2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3Z,4S)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 856.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.3±3.0 kJ/mol
Flash Point: 287.9±27.8 °C
Index of Refraction: 1.674
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.00
ACD/LogD (pH 5.5): -3.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 233 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 97.3±5.0 dyne/cm
Molar Volume: 332.3±5.0 cm3

Click to predict properties on the Chemicalize site


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