ChemSpider 2D Image | (2Z)-[(2S,3S,4S,6R)-2,3,4-Trihydroxy-6-({2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)cyclohexylidene]acetonitrile | C24H29NO12

(2Z)-[(2S,3S,4S,6R)-2,3,4-Trihydroxy-6-({2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)cyclohexylidene]acetonitrile

  • Molecular FormulaC24H29NO12
  • Average mass523.487 Da
  • Monoisotopic mass523.168945 Da
  • ChemSpider ID8251003

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2Z)-[(2S,3S,4S,6R)-2,3,4-Trihydroxy-6-({2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)cyclohexyliden]acetonitril [German] [ACD/IUPAC Name]
(2Z)-[(2S,3S,4S,6R)-2,3,4-Trihydroxy-6-({2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)cyclohexylidene]acetonitrile [ACD/IUPAC Name]
(2Z)-[(2S,3S,4S,6R)-2,3,4-Trihydroxy-6-({2-O-[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]-β-D-glucopyranosyl}oxy)cyclohexylidène]acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[(2S,3S,4S,6R)-2,3,4-trihydroxy-6-[[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]cyclohexylidene]-, (2Z)- [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: 811.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.7±3.0 kJ/mol
Flash Point: 444.5±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.85
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.81
Polar Surface Area: 219 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 91.5±5.0 dyne/cm
Molar Volume: 333.1±5.0 cm3

Click to predict properties on the Chemicalize site


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