ChemSpider 2D Image | Methyl (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 | C19H22O9

Methyl (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 FormulaC19H22O9
  • Average mass394.373 Da
  • Monoisotopic mass394.126373 Da
  • ChemSpider ID24700232

  • 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 méthyle [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-, methyl ester, (1R,4aS,9S,9aS)- [ACD/Index Name]
Methyl (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]
Methyl-(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]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL482595/
JASMOLACTONE A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 655.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 234.6±25.0 °C
Index of Refraction: 1.614
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.77
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.57
Polar Surface Area: 132 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 270.5±5.0 cm3

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