ChemSpider 2D Image | Dimethyl (2Z,4E)-2-[(3S,4S,5S)-1-benzoyl-5-(hydroxymethyl)-4-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-3-pyrrolidinyl]-5-methoxy-2,4-hexadienedioate | C27H35NO9

Dimethyl (2Z,4E)-2-[(3S,4S,5S)-1-benzoyl-5-(hydroxymethyl)-4-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-3-pyrrolidinyl]-5-methoxy-2,4-hexadienedioate

  • Molecular FormulaC27H35NO9
  • Average mass517.568 Da
  • Monoisotopic mass517.231201 Da
  • ChemSpider ID9159326

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2Z,4E)-2-[(3S,4S,5S)-1-Benzoyl-5-(hydroxyméthyl)-4-{2-[(2-méthyl-2-propanyl)oxy]-2-oxoéthyl}-3-pyrrolidinyl]-5-méthoxy-2,4-hexadiènedioate de diméthyle [French] [ACD/IUPAC Name]
3,4-Pyrrolidinediacetic acid, 1-benzoyl-α3-[(2E)-3,4-dimethoxy-4-oxo-2-buten-1-ylidene]-5-(hydroxymethyl)-, 4-(1,1-dimethylethyl) 3-methyl ester, (α3Z,3S,4S,5S)- [ACD/Index Name]
Dimethyl (2Z,4E)-2-[(3S,4S,5S)-1-benzoyl-5-(hydroxymethyl)-4-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-3-pyrrolidinyl]-5-methoxy-2,4-hexadienedioate [ACD/IUPAC Name]
Dimethyl-(2Z,4E)-2-[(3S,4S,5S)-1-benzoyl-5-(hydroxymethyl)-4-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-3-pyrrolidinyl]-5-methoxy-2,4-hexadiendioat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 349.6±31.5 °C
Index of Refraction: 1.533
Molar Refractivity: 134.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.08
ACD/KOC (pH 5.5): 531.55
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.08
ACD/KOC (pH 7.4): 531.55
Polar Surface Area: 129 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 432.3±3.0 cm3

Click to predict properties on the Chemicalize site


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