ChemSpider 2D Image | (1R,2S)-2-{4-[(1S,3aS,4R,6aR)-6a-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol | C31H36O12

(1R,2S)-2-{4-[(1S,3aS,4R,6aR)-6a-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol

  • Molecular FormulaC31H36O12
  • Average mass600.610 Da
  • Monoisotopic mass600.220703 Da
  • ChemSpider ID58918918

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S)-2-{4-[(1S,3aS,4R,6aR)-6a-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)-1,3-propandiol [German] [ACD/IUPAC Name]
(1R,2S)-2-{4-[(1S,3aS,4R,6aR)-6a-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol [ACD/IUPAC Name]
(1R,2S)-2-{4-[(1S,3aS,4R,6aR)-6a-Hydroxy-4-(4-hydroxy-3-méthoxyphényl)tétrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-diméthoxyphénoxy}-1-(4-hydroxy-3-méthoxyphényl)-1,3-propanediol [French] [ACD/IUPAC Name]
1,3-Propanediol, 2-[2,6-dimethoxy-4-[(1S,3aS,4R,6aR)-tetrahydro-6a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenoxy]-1-(4-hydroxy-3-methoxyphenyl)-, (1R,2S)- [ACD/Index 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: 857.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.6±3.0 kJ/mol
Flash Point: 472.6±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 153.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.67
ACD/KOC (pH 5.5): 149.59
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.62
ACD/KOC (pH 7.4): 148.60
Polar Surface Area: 166 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 431.9±3.0 cm3

Click to predict properties on the Chemicalize site


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