ChemSpider 2D Image | (1S)-1-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-3-formyl-3-cyclohexene-1-carboxylic acid | C16H16O6

(1S)-1-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-3-formyl-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID78441214

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-3-formyl-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1S)-1-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-3-formyl-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
3-Cyclohexene-1-carboxylic acid, 1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-formyl-, (1S)- [ACD/Index Name]
Acide (1S)-1-[2-(2,5-dihydroxyphényl)-2-oxoéthyl]-3-formyl-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
(-)-applanatumol O

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

Density: 1.5±0.1 g/cm3
Boiling Point: 592.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 326.0±26.6 °C
Index of Refraction: 1.669
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.98
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 78.5±3.0 dyne/cm
Molar Volume: 208.8±3.0 cm3

Click to predict properties on the Chemicalize site


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