ChemSpider 2D Image | Methyl {(2S,3R)-2-(3,4-dihydroxyphenyl)-6'-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4'-hydroxy-2',4-dioxo-3,4-dihydro-2H,2'H-3,3'-bipyran-6-yl}acetate | C27H22O11

Methyl {(2S,3R)-2-(3,4-dihydroxyphenyl)-6'-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4'-hydroxy-2',4-dioxo-3,4-dihydro-2H,2'H-3,3'-bipyran-6-yl}acetate

  • Molecular FormulaC27H22O11
  • Average mass522.457 Da
  • Monoisotopic mass522.116211 Da
  • ChemSpider ID25053800

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[3,3'-Bi-2H-pyran]-6-acetic acid, 2-(3,4-dihydroxyphenyl)-6'-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydro-4'-hydroxy-2',4-dioxo-, methyl ester, (2S,3R)- [ACD/Index Name]
{(2S,3R)-2-(3,4-Dihydroxyphényl)-6'-[(E)-2-(3,4-dihydroxyphényl)vinyl]-4'-hydroxy-2',4-dioxo-3,4-dihydro-2H,2'H-3,3'-bipyran-6-yl}acétate de méthyle [French] [ACD/IUPAC Name]
Methyl {(2S,3R)-2-(3,4-dihydroxyphenyl)-6'-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4'-hydroxy-2',4-dioxo-3,4-dihydro-2H,2'H-3,3'-bipyran-6-yl}acetate [ACD/IUPAC Name]
Methyl-{(2S,3R)-2-(3,4-dihydroxyphenyl)-6'-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4'-hydroxy-2',4-dioxo-3,4-dihydro-2H,2'H-3,3'-bipyran-6-yl}acetat [German] [ACD/IUPAC Name]
Baumin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 789.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 266.8±26.4 °C
Index of Refraction: 1.757
Molar Refractivity: 133.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 26.80
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 92.7±3.0 dyne/cm
Molar Volume: 324.1±3.0 cm3

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