ChemSpider 2D Image | (3R,4aS)-4a-Hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-2,3,4,4a,5,6-hexahydro-7H-chromen-7-one | C17H20O6

(3R,4aS)-4a-Hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-2,3,4,4a,5,6-hexahydro-7H-chromen-7-one

  • Molecular FormulaC17H20O6
  • Average mass320.337 Da
  • Monoisotopic mass320.125977 Da
  • ChemSpider ID25054444
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,4aS)-4a-Hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-2,3,4,4a,5,6-hexahydro-7H-chromen-7-on [German] [ACD/IUPAC Name]
(3R,4aS)-4a-Hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-2,3,4,4a,5,6-hexahydro-7H-chromen-7-one [ACD/IUPAC Name]
(3R,4aS)-4a-Hydroxy-3-(2-hydroxy-3,4-diméthoxyphényl)-2,3,4,4a,5,6-hexahydro-7H-chromén-7-one [French] [ACD/IUPAC Name]
7H-1-Benzopyran-7-one, 2,3,4,4a,5,6-hexahydro-4a-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-, (3R,4aS)- [ACD/Index Name]
OXYTROPISOFLAVAN B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 477.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 172.8±22.2 °C
Index of Refraction: 1.609
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.56
ACD/KOC (pH 5.5): 86.30
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.53
ACD/KOC (pH 7.4): 85.70
Polar Surface Area: 85 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 236.0±5.0 cm3

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