ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)ethyl (1R,4aS,9S,9aS)-9-[2-(3,4-dihydroxyphenyl)ethoxy]-1-hydroxy-6-oxo-4a,5,6,8,9,9a-hexahydro-1H-pyrano[3,4-d]oxepine-4-carboxylate | C26H28O11

2-(3,4-Dihydroxyphenyl)ethyl (1R,4aS,9S,9aS)-9-[2-(3,4-dihydroxyphenyl)ethoxy]-1-hydroxy-6-oxo-4a,5,6,8,9,9a-hexahydro-1H-pyrano[3,4-d]oxepine-4-carboxylate

  • Molecular FormulaC26H28O11
  • Average mass516.494 Da
  • Monoisotopic mass516.163147 Da
  • ChemSpider ID9224736

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4aS,9S,9aS)-9-[2-(3,4-Dihydroxyphényl)éthoxy]-1-hydroxy-6-oxo-4a,5,6,8,9,9a-hexahydro-1H-pyrano[3,4-d]oxépine-4-carboxylate de 2-(3,4-dihydroxyphényl)éthyle [French] [ACD/IUPAC Name]
1H-Pyrano[3,4-d]oxepin-4-carboxylic acid, 9-[2-(3,4-dihydroxyphenyl)ethoxy]-4a,5,6,8,9,9a-hexahydro-1-hydroxy-6-oxo-, 2-(3,4-dihydroxyphenyl)ethyl ester, (1R,4aS,9S,9aS)- [ACD/Index Name]
2-(3,4-Dihydroxyphenyl)ethyl (1R,4aS,9S,9aS)-9-[2-(3,4-dihydroxyphenyl)ethoxy]-1-hydroxy-6-oxo-4a,5,6,8,9,9a-hexahydro-1H-pyrano[3,4-d]oxepine-4-carboxylate [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)ethyl-(1R,4aS,9S,9aS)-9-[2-(3,4-dihydroxyphenyl)ethoxy]-1-hydroxy-6-oxo-4a,5,6,8,9,9a-hexahydro-1H-pyrano[3,4-d]oxepin-4-carboxylat [German] [ACD/IUPAC Name]
JASMOLACTONE B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 833.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.0±3.0 kJ/mol
Flash Point: 281.9±27.8 °C
Index of Refraction: 1.671
Molar Refractivity: 126.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.52
ACD/KOC (pH 5.5): 67.37
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 66.24
Polar Surface Area: 172 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 83.9±5.0 dyne/cm
Molar Volume: 338.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement