ChemSpider 2D Image | Methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methyl-3,5-octadien-2-yl]-2,5'-bi-1,3-thiazol-4-yl}-2,6-heptadienoate | C26H34N2O4S2

Methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methyl-3,5-octadien-2-yl]-2,5'-bi-1,3-thiazol-4-yl}-2,6-heptadienoate

  • Molecular FormulaC26H34N2O4S2
  • Average mass502.689 Da
  • Monoisotopic mass502.195984 Da
  • ChemSpider ID23326479

  • 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

(2E,4R,5S,6E)-3,5-Diméthoxy-4-méthyl-7-{2'-[(2S,3E,5E)-7-méthyl-3,5-octadién-2-yl]-2,5'-bi-1,3-thiazol-4-yl}-2,6-heptadiénoate de méthyle [French] [ACD/IUPAC Name]
2,6-Heptadienoic acid, 7-[2'-[(1S,2E,4E)-1,6-dimethyl-2,4-heptadien-1-yl][2,5'-bithiazol]-4-yl]-3,5-dimethoxy-4-methyl-, methyl ester, (2E,4R,5S,6E)- [ACD/Index Name]
Methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methyl-3,5-octadien-2-yl]-2,5'-bi-1,3-thiazol-4-yl}-2,6-heptadienoate [ACD/IUPAC Name]
Methyl-(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methyl-3,5-octadien-2-yl]-2,5'-bi-1,3-thiazol-4-yl}-2,6-heptadienoat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454310/
KR-025
methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-2,5'-bi-1,3-thiazol-4-yl}hepta-2,6-dienoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 625.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.2±34.3 °C
Index of Refraction: 1.567
Molar Refractivity: 143.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8460.71
ACD/KOC (pH 5.5): 22533.29
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8460.92
ACD/KOC (pH 7.4): 22533.86
Polar Surface Area: 127 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 440.2±3.0 cm3

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