ChemSpider 2D Image | (3S,4S)-3,6,8-Trihydroxy-3,4,5,7-tetramethyl-3,4-dihydro-1H-isochromen-1-one | C13H16O5

(3S,4S)-3,6,8-Trihydroxy-3,4,5,7-tetramethyl-3,4-dihydro-1H-isochromen-1-one

  • Molecular FormulaC13H16O5
  • Average mass252.263 Da
  • Monoisotopic mass252.099777 Da
  • ChemSpider ID30656753

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-3,6,8-Trihydroxy-3,4,5,7-tetramethyl-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
(3S,4S)-3,6,8-Trihydroxy-3,4,5,7-tetramethyl-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
(3S,4S)-3,6,8-Trihydroxy-3,4,5,7-tétraméthyl-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
1H-2-Benzopyran-1-one, 3,4-dihydro-3,6,8-trihydroxy-3,4,5,7-tetramethyl-, (3S,4S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 505.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 196.8±23.6 °C
Index of Refraction: 1.600
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.60
ACD/KOC (pH 5.5): 484.34
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.71
ACD/KOC (pH 7.4): 461.25
Polar Surface Area: 87 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 188.6±3.0 cm3

Click to predict properties on the Chemicalize site


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