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Search term: ABIOAIYWIAGXDZ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (1S,2R)-1-(3,4-Dimethoxyphenyl)-2-{4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}-1,3-propanediol | C32H40O11

(1S,2R)-1-(3,4-Dimethoxyphenyl)-2-{4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}-1,3-propanediol

  • Molecular FormulaC32H40O11
  • Average mass600.653 Da
  • Monoisotopic mass600.257080 Da
  • ChemSpider ID26347194
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1S,2R)-1-(3,4-Dimethoxyphenyl)-2-{4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}-1,3-propandiol [German] [ACD/IUPAC Name]
(1S,2R)-1-(3,4-Dimethoxyphenyl)-2-{4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}-1,3-propanediol [ACD/IUPAC Name]
(1S,2R)-1-(3,4-Diméthoxyphényl)-2-{4-[(2R,3S)-3-(hydroxyméthyl)-5-(3-hydroxypropyl)-7-méthoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-diméthoxyphénoxy}-1,3-propanediol [French] [ACD/IUPAC Name]
1,3-Propanediol, 2-[4-[(2R,3S)-2,3-dihydro-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2-benzofuranyl]-2,6-dimethoxyphenoxy]-1-(3,4-dimethoxyphenyl)-, (1S,2R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 790.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 431.7±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 158.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.92
ACD/KOC (pH 5.5): 296.21
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.92
ACD/KOC (pH 7.4): 296.21
Polar Surface Area: 146 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 473.0±3.0 cm3

Click to predict properties on the Chemicalize site






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