ChemSpider 2D Image | (3aR,4R,5R,7aR)-4-(4-Hydroxy-3-methoxyphenyl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-carboxylic acid | C25H22O11

(3aR,4R,5R,7aR)-4-(4-Hydroxy-3-methoxyphenyl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-carboxylic acid

  • Molecular FormulaC25H22O11
  • Average mass498.436 Da
  • Monoisotopic mass498.116211 Da
  • ChemSpider ID57530607

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aR,4R,5R,7aR)-4-(4-Hydroxy-3-methoxyphenyl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-carbonsäure [German] [ACD/IUPAC Name]
(3aR,4R,5R,7aR)-4-(4-Hydroxy-3-methoxyphenyl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-carboxylic acid [ACD/IUPAC Name]
5-Isobenzofurancarboxylic acid, 7-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-2-yl]-1,3,3a,4,5,7a-hexahydro-4-(4-hydroxy-3-methoxyphenyl)-1-oxo-, (3aR,4R,5R,7aR)- [ACD/Index Name]
Acide (3aR,4R,5R,7aR)-4-(4-hydroxy-3-méthoxyphényl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromén-2-yl]-1,3,3a,4,5,7a-hexahydro-2-benzofurane-5-carboxylique [French] [ACD/IUPAC Name]
(3aR,4R,5R,7aR)-4-(4-hydroxy-3-methoxyphenyl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3a,4,5,7a-tetrahydro-3H-2-benzofuran-5-carboxylic acid
1009565-36-9 [RN]
silyamandin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 876.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.5±3.0 kJ/mol
Flash Point: 302.5±27.8 °C
Index of Refraction: 1.694
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.47
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 82.8±3.0 dyne/cm
Molar Volume: 309.7±3.0 cm3

Click to predict properties on the Chemicalize site


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