ChemSpider 2D Image | (2S)-2-{4,6-Dihydroxy-5-[(2E)-6-methoxy-3-methyl-6-oxo-2-hexen-1-yl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-3-phenylpropanoic acid | C25H27NO7

(2S)-2-{4,6-Dihydroxy-5-[(2E)-6-methoxy-3-methyl-6-oxo-2-hexen-1-yl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-3-phenylpropanoic acid

  • Molecular FormulaC25H27NO7
  • Average mass453.484 Da
  • Monoisotopic mass453.178741 Da
  • ChemSpider ID78438407

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-{4,6-Dihydroxy-5-[(2E)-6-methoxy-3-methyl-6-oxo-2-hexen-1-yl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-{4,6-Dihydroxy-5-[(2E)-6-methoxy-3-methyl-6-oxo-2-hexen-1-yl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-3-phenylpropansäure [German] [ACD/IUPAC Name]
2H-Isoindole-2-acetic acid, 1,3-dihydro-4,6-dihydroxy-5-[(2E)-6-methoxy-3-methyl-6-oxo-2-hexen-1-yl]-1-oxo-α-(phenylmethyl)-, (αS)- [ACD/Index Name]
Acide (2S)-2-{4,6-dihydroxy-5-[(2E)-6-méthoxy-3-méthyl-6-oxo-2-hexén-1-yl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Erinacerin K

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.5±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.79
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 339.1±3.0 cm3

Click to predict properties on the Chemicalize site


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