ChemSpider 2D Image | (1S)-2-{4-[(2S,3R,4R)-4-(4-Hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydro-2-furanyl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol | C31H38O11

(1S)-2-{4-[(2S,3R,4R)-4-(4-Hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydro-2-furanyl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID28285512

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S)-2-{4-[(2S,3R,4R)-4-(4-Hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydro-2-furanyl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)-1,3-propandiol [German] [ACD/IUPAC Name]
(1S)-2-{4-[(2S,3R,4R)-4-(4-Hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydro-2-furanyl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol [ACD/IUPAC Name]
(1S)-2-{4-[(2S,3R,4R)-4-(4-Hydroxy-3-méthoxybenzyl)-3-(hydroxyméthyl)tétrahydro-2-furanyl]-2,6-diméthoxyphénoxy}-1-(4-hydroxy-3-méthoxyphényl)-1,3-propanediol [French] [ACD/IUPAC Name]
1,3-Propanediol, 2-[2,6-dimethoxy-4-[(2S,3R,4R)-tetrahydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-furanyl]phenoxy]-1-(4-hydroxy-3-methoxyphenyl)-, (1S)- [ACD/Index Name]
erythroguaiacylglycerol-b-O-4'-(5')-methoxylariciresinol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 826.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.0±3.0 kJ/mol
Flash Point: 453.8±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 153.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.06
ACD/KOC (pH 5.5): 194.40
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 11.01
ACD/KOC (pH 7.4): 193.46
Polar Surface Area: 157 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 447.5±3.0 cm3

Click to predict properties on the Chemicalize site


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