ChemSpider 2D Image | davallialactone | C25H20O9

davallialactone

  • Molecular FormulaC25H20O9
  • Average mass464.421 Da
  • Monoisotopic mass464.110718 Da
  • ChemSpider ID23269604
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2'S,3'R)-2'-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-6'-methyl-2',3'-dihydro-2H,4'H-3,3'-bipyran-2,4'-dione
(2'S,3'R)-2'-(3,4-Dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-6'-methyl-2',3'-dihydro-2H,4'H-3,3'-bipyran-2,4'-dion [German] [ACD/IUPAC Name]
(2'S,3'R)-2'-(3,4-Dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-6'-methyl-2',3'-dihydro-2H,4'H-3,3'-bipyran-2,4'-dione [ACD/IUPAC Name]
(2'S,3'R)-2'-(3,4-Dihydroxyphényl)-6-[(E)-2-(3,4-dihydroxyphényl)vinyl]-4-hydroxy-6'-méthyl-2',3'-dihydro-2H,4'H-3,3'-bipyrane-2,4'-dione [French] [ACD/IUPAC Name]
[3,3'-Bi-2H-pyran]-2,4'(3'H)-dione, 2'-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-6'-methyl-, (2'S,3'R)- [ACD/Index Name]
davallialactone [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 750.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.7±3.0 kJ/mol
Flash Point: 259.7±26.4 °C
Index of Refraction: 1.795
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 30.03
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 97.3±3.0 dyne/cm
Molar Volume: 286.5±3.0 cm3

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