ChemSpider 2D Image | phellinstatin | C39H26O15

phellinstatin

  • Molecular FormulaC39H26O15
  • Average mass734.615 Da
  • Monoisotopic mass734.127197 Da
  • ChemSpider ID26385089
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(2S,3S)-2-(3,4-Dihydroxyphenyl)-6-[(E)-2-(2-{6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)vinyl]-3-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2,3-dihydro-4H-furo[3,2-c] pyran-4-on [German] [ACD/IUPAC Name]
(2S,3S)-2-(3,4-Dihydroxyphenyl)-6-[(E)-2-(2-{6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)vinyl]-3-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2,3-dihydro-4H-furo[3,2-c] pyran-4-one [ACD/IUPAC Name]
(2S,3S)-2-(3,4-Dihydroxyphényl)-6-[(E)-2-(2-{6-[(E)-2-(3,4-dihydroxyphényl)vinyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphényl)vinyl]-3-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2,3-dihydro-4H-furo[3,2-c] pyran-4-one [French] [ACD/IUPAC Name]
4H-Furo[3,2-c]pyran-4-one, 2-(3,4-dihydroxyphenyl)-6-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-2,3-dihydro-3-(4-hydroxy-2-oxo-2H-pyr an-6-yl)-, (2S,3S)- [ACD/Index Name]
phellinstatin [Wiki]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1097.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 168.9±3.0 kJ/mol
Flash Point: 346.4±27.8 °C
Index of Refraction: 1.846
Molar Refractivity: 182.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.89
ACD/LogD (pH 7.4): -2.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 250 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 122.9±5.0 dyne/cm
Molar Volume: 409.1±5.0 cm3

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