ChemSpider 2D Image | (3R,4E,6E)-8-{[(2S)-1-Hydroxy-3-(4-hydroxyphenyl)-2-propanyl]amino}-3,5-dimethyl-8-oxo-4,6-octadienoic acid | C19H25NO5

(3R,4E,6E)-8-{[(2S)-1-Hydroxy-3-(4-hydroxyphenyl)-2-propanyl]amino}-3,5-dimethyl-8-oxo-4,6-octadienoic acid

  • Molecular FormulaC19H25NO5
  • Average mass347.405 Da
  • Monoisotopic mass347.173279 Da
  • ChemSpider ID28286711

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3R,4E,6E)-8-{[(2S)-1-Hydroxy-3-(4-hydroxyphenyl)-2-propanyl]amino}-3,5-dimethyl-8-oxo-4,6-octadienoic acid [ACD/IUPAC Name]
(3R,4E,6E)-8-{[(2S)-1-Hydroxy-3-(4-hydroxyphenyl)-2-propanyl]amino}-3,5-dimethyl-8-oxo-4,6-octadiensäure [German] [ACD/IUPAC Name]
4,6-Octadienoic acid, 8-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]ethyl]amino]-3,5-dimethyl-8-oxo-, (3R,4E,6E)- [ACD/Index Name]
Acide (3R,4E,6E)-8-{[(2S)-1-hydroxy-3-(4-hydroxyphényl)-2-propanyl]amino}-3,5-diméthyl-8-oxo-4,6-octadiénoïque [French] [ACD/IUPAC Name]
farinosone C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 666.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.8±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.75
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 288.1±3.0 cm3

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