ChemSpider 2D Image | (3R,4R)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylic acid | C13H14O6

(3R,4R)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylic acid

  • Molecular FormulaC13H14O6
  • Average mass266.247 Da
  • Monoisotopic mass266.079041 Da
  • ChemSpider ID127384593

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4R)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromen-7-carbonsäure [German] [ACD/IUPAC Name]
(3R,4R)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylic acid [ACD/IUPAC Name]
1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3R,4R)- [ACD/Index Name]
Acide (3R,4R)-6,8-dihydroxy-3,4,5-triméthyl-1-oxo-3,4-dihydro-1H-isochromène-7-carboxylique [French] [ACD/IUPAC Name]
(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
65718-85-6 [RN]
BRD-K21191814-001-01-1
dihydrocitrinone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 506.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 196.6±23.6 °C
Index of Refraction: 1.603
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.34
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.34
Polar Surface Area: 104 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 189.5±3.0 cm3

Click to predict properties on the Chemicalize site


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