ChemSpider 2D Image | (3S,4S)-3-(1,3-Benzodioxol-5-yl)-6,7-dihydroxy-1-oxo-3,4-dihydro-1H-isochromene-4-carboxylic acid | C17H12O8

(3S,4S)-3-(1,3-Benzodioxol-5-yl)-6,7-dihydroxy-1-oxo-3,4-dihydro-1H-isochromene-4-carboxylic acid

  • Molecular FormulaC17H12O8
  • Average mass344.272 Da
  • Monoisotopic mass344.053223 Da
  • ChemSpider ID24228864

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-3-(1,3-Benzodioxol-5-yl)-6,7-dihydroxy-1-oxo-3,4-dihydro-1H-isochromen-4-carbonsäure [German] [ACD/IUPAC Name]
(3S,4S)-3-(1,3-Benzodioxol-5-yl)-6,7-dihydroxy-1-oxo-3,4-dihydro-1H-isochromene-4-carboxylic acid [ACD/IUPAC Name]
1H-2-Benzopyran-4-carboxylic acid, 3-(1,3-benzodioxol-5-yl)-3,4-dihydro-6,7-dihydroxy-1-oxo-, (3S,4S)- [ACD/Index Name]
Acide (3S,4S)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-1-oxo-3,4-dihydro-1H-isochromène-4-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 684.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 258.1±25.0 °C
Index of Refraction: 1.702
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.01
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 82.8±3.0 dyne/cm
Molar Volume: 208.3±3.0 cm3

Click to predict properties on the Chemicalize site


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