ChemSpider 2D Image | (2R,3R)-2-[(2S,4R)-5-(2,3-Dimethyl-2-oxiranyl)-4-methyl-2-pentanyl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoate | C25H38O7

(2R,3R)-2-[(2S,4R)-5-(2,3-Dimethyl-2-oxiranyl)-4-methyl-2-pentanyl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoate

  • Molecular FormulaC25H38O7
  • Average mass450.565 Da
  • Monoisotopic mass450.261749 Da
  • ChemSpider ID78438251

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2E,4E,6S)-8-Hydroxy-6-(hydroxyméthyl)-4-méthyl-2,4-octadiénoate de (2R,3R)-2-[(2S,4R)-5-(2,3-diméthyl-2-oxiranyl)-4-méthyl-2-pentanyl]-6-oxo-3,6-dihydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
(2R,3R)-2-[(2S,4R)-5-(2,3-Dimethyl-2-oxiranyl)-4-methyl-2-pentanyl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoate [ACD/IUPAC Name]
(2R,3R)-2-[(2S,4R)-5-(2,3-Dimethyl-2-oxiranyl)-4-methyl-2-pentanyl]-6-oxo-3,6-dihydro-2H-pyran-3-yl-(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methyl-2,4-octadienoat [German] [ACD/IUPAC Name]
2,4-Octadienoic acid, 8-hydroxy-6-(hydroxymethyl)-4-methyl-, (2R,3R)-2-[(1S,3R)-4-(2,3-dimethyloxiranyl)-1,3-dimethylbutyl]-3,6-dihydro-6-oxo-2H-pyran-3-yl ester, (2E,4E,6S)- [ACD/Index Name]
Trichurusin H/trichurusin I

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.6±6.0 kJ/mol
Flash Point: 203.6±25.0 °C
Index of Refraction: 1.534
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.81
ACD/KOC (pH 5.5): 587.21
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.81
ACD/KOC (pH 7.4): 587.21
Polar Surface Area: 106 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 391.3±5.0 cm3

Click to predict properties on the Chemicalize site


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