ChemSpider 2D Image | [(3R,4R)-3,4-Dihydroxy-5-oxotetrahydro-3-furanyl]methyl 4-hydroxy-3-methoxybenzoate | C13H14O8

[(3R,4R)-3,4-Dihydroxy-5-oxotetrahydro-3-furanyl]methyl 4-hydroxy-3-methoxybenzoate

  • Molecular FormulaC13H14O8
  • Average mass298.246 Da
  • Monoisotopic mass298.068878 Da
  • ChemSpider ID28286753

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

[(3R,4R)-3,4-Dihydroxy-5-oxotetrahydro-3-furanyl]methyl 4-hydroxy-3-methoxybenzoate [ACD/IUPAC Name]
[(3R,4R)-3,4-Dihydroxy-5-oxotetrahydro-3-furanyl]methyl-4-hydroxy-3-methoxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxy-3-méthoxybenzoate de [(3R,4R)-3,4-dihydroxy-5-oxotétrahydro-3-furanyl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3-methoxy-, [(3R,4R)-tetrahydro-3,4-dihydroxy-5-oxo-3-furanyl]methyl ester [ACD/Index Name]
1190897-23-4 [RN]
phellolactone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 566.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 217.9±23.6 °C
Index of Refraction: 1.615
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.61
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.65
Polar Surface Area: 123 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 194.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement