ChemSpider 2D Image | (1R,2R)-1-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)-3-cyclohexene-1-carboxylic acid | C16H18O7

(1R,2R)-1-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC16H18O7
  • Average mass322.310 Da
  • Monoisotopic mass322.105255 Da
  • ChemSpider ID78440715

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-1-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R)-1-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
3-Cyclohexene-1-carboxylic acid, 1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)-, (1R,2R)- [ACD/Index Name]
Acide (1R,2R)-1-[2-(2,5-dihydroxyphényl)-2-oxoéthyl]-2-hydroxy-3-(hydroxyméthyl)-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
(+)-applanatumol N

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

Density: 1.5±0.1 g/cm3
Boiling Point: 654.9±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: 363.9±28.0 °C
Index of Refraction: 1.647
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.80
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 76.8±3.0 dyne/cm
Molar Volume: 217.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement