ChemSpider 2D Image | (2E)-3-[(2R,3S)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal | C41H46O15

(2E)-3-[(2R,3S)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

  • Molecular FormulaC41H46O15
  • Average mass778.795 Da
  • Monoisotopic mass778.283691 Da
  • ChemSpider ID17344031

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(2E)-3-[(2R,3S)-2-(4-{[1-(4-{[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanyl]oxy}-3-methoxyphenyl)-1,3-dihydroxy-2-propanyl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1- benzofuran-5-yl]acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-[(2R,3S)-2-(4-{[1-(4-{[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanyl]oxy}-3-methoxyphenyl)-1,3-dihydroxy-2-propanyl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1- benzofuran-5-yl]acrylaldehyde [ACD/IUPAC Name]
(2E)-3-[(2R,3S)-2-(4-{[1-(4-{[1,3-Dihydroxy-1-(4-hydroxy-3-méthoxyphényl)-2-propanyl]oxy}-3-méthoxyphényl)-1,3-dihydroxy-2-propanyl]oxy}-3,5-diméthoxyphényl)-3-(hydroxyméthyl)-7-méthoxy-2,3-dihydro-1- benzofuran-5-yl]acrylaldéhyde [French] [ACD/IUPAC Name]
(2E)-3-[(2R,3S)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
2-Propenal, 3-[(2R,3S)-2,3-dihydro-2-[4-[2-hydroxy-2-[4-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy]-3-methoxyphenyl]-1-(hydroxymethyl)ethoxy]-3,5-dimethoxyphenyl]-3-(hydroxymethy l)-7-methoxy-5-benzofuranyl]-, (2E)- [ACD/Index Name]
2-propenal, 3-[(2R,3S)-2,3-dihydro-2-[4-[2-hydroxy-2-[4-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy]-3-methoxyphenyl]-1-(hydroxymethyl)ethoxy]-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]-, (2E)-
4''-O-(8-guaiacylglycerol)buddlenol A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1018.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.8±3.0 kJ/mol
Flash Point: 309.1±27.8 °C
Index of Refraction: 1.627
Molar Refractivity: 204.4±0.3 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.65
ACD/KOC (pH 5.5): 135.07
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.63
ACD/KOC (pH 7.4): 134.69
Polar Surface Area: 212 Å2
Polarizability: 81.0±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 576.8±3.0 cm3

Click to predict properties on the Chemicalize site


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