ChemSpider 2D Image | Methyl (3E,3aS,4aR,7aS,9aS,9bS)-3-(4-hydroxybenzylidene)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylate | C20H16O7

Methyl (3E,3aS,4aR,7aS,9aS,9bS)-3-(4-hydroxybenzylidene)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylate

  • Molecular FormulaC20H16O7
  • Average mass368.337 Da
  • Monoisotopic mass368.089600 Da
  • ChemSpider ID23311792

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3E,3aS,4aR,7aS,9aS,9bS)-3-(4-Hydroxybenzylidène)-2-oxo-3,3a,7a,9b-tétrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indène-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylic acid, 3,3a,7a,9b-tetrahydro-3-[(4-hydroxyphenyl)methylene]-2-oxo-, methyl ester, (3E,3aS,4aR,7aS,9aS,9bS)- [ACD/Index Name]
Methyl (3E,3aS,4aR,7aS,9aS,9bS)-3-(4-hydroxybenzylidene)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylate [ACD/IUPAC Name]
Methyl-(3E,3aS,4aR,7aS,9aS,9bS)-3-(4-hydroxybenzyliden)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]inden-7-carboxylat [German] [ACD/IUPAC Name]
prismatomerin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 640.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 235.5±25.0 °C
Index of Refraction: 1.680
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 53.94
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 53.19
Polar Surface Area: 91 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 241.8±5.0 cm3

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