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Search term: BIIWAIBPRWCLLN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyl]-beta-D-glucopyranoside | C39H48O13

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyl]-β-D-glucopyranoside

  • Molecular FormulaC39H48O13
  • Average mass724.791 Da
  • Monoisotopic mass724.309509 Da
  • ChemSpider ID29394439

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyl]-β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-6-O-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[6-O-[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]-β-D-glucopyranosyl]oxy]- [ACD/Index Name]
6-O-[(9Z,12Z,15Z)-9,12,15-Octadecatrienoyl]-β-D-glucopyranoside de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 918.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.0±3.0 kJ/mol
Flash Point: 279.4±27.8 °C
Index of Refraction: 1.647
Molar Refractivity: 189.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 8.90
ACD/LogD (pH 5.5): 6.42
ACD/BCF (pH 5.5): 41526.13
ACD/KOC (pH 5.5): 64897.82
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 1244.07
ACD/KOC (pH 7.4): 1944.25
Polar Surface Area: 213 Å2
Polarizability: 75.1±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 521.4±5.0 cm3

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