ChemSpider 2D Image | (2E)-3-{(7R,8S,8aS)-8-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl}acrylic acid | C21H20O9

(2E)-3-{(7R,8S,8aS)-8-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl}acrylic acid

  • Molecular FormulaC21H20O9
  • Average mass416.378 Da
  • Monoisotopic mass416.110718 Da
  • ChemSpider ID40256532

  • 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)-3-{(7R,8S,8aS)-8-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl}acrylic acid [ACD/IUPAC Name]
(2E)-3-{(7R,8S,8aS)-8-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl}acrylsäure [German] [ACD/IUPAC Name]
Acide (2E)-3-{(7R,8S,8aS)-8-[(2,4-dihydroxy-6-méthylbenzoyl)oxy]-7-hydroxy-7-méthyl-6-oxo-6,7,8,8a-tétrahydro-1H-isochromén-3-yl}acrylique [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-6-methyl-, (7R,8S,8aS)-3-[(E)-2-carboxyethenyl]-6,7,8,8a-tetrahydro-7-hydroxy-7-methyl-6-oxo-1H-2-benzopyran-8-yl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 690.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 244.5±25.0 °C
Index of Refraction: 1.674
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.93
ACD/KOC (pH 5.5): 35.44
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 81.8±5.0 dyne/cm
Molar Volume: 270.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement