ChemSpider 2D Image | (2R,8R,8aS,9S,11S,12aR)-2,8,9-Tris(4-hydroxyphenyl)-11-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3,8a,11,12,12a-hexahydro-4H,8H,9H-dipyrano[3,4-c:2',3'-f]chromen-4-one | C42H38O9

(2R,8R,8aS,9S,11S,12aR)-2,8,9-Tris(4-hydroxyphenyl)-11-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3,8a,11,12,12a-hexahydro-4H,8H,9H-dipyrano[3,4-c:2',3'-f]chromen-4-one

  • Molecular FormulaC42H38O9
  • Average mass686.746 Da
  • Monoisotopic mass686.251587 Da
  • ChemSpider ID8684199

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,8R,8aS,9S,11S,12aR)-2,8,9-Tris(4-hydroxyphenyl)-11-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3,8a,11,12,12a-hexahydro-4H,8H,9H-dipyrano[3,4-c:2',3'-f]chromen-4-on [German] [ACD/IUPAC Name]
(2R,8R,8aS,9S,11S,12aR)-2,8,9-Tris(4-hydroxyphenyl)-11-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3,8a,11,12,12a-hexahydro-4H,8H,9H-dipyrano[3,4-c:2',3'-f]chromen-4-one [ACD/IUPAC Name]
(2R,8R,8aS,9S,11S,12aR)-2,8,9-Tris(4-hydroxyphényl)-11-[2-(4-hydroxyphényl)éthyl]-5-méthoxy-2,3,8a,11,12,12a-hexahydro-4H,8H,9H-dipyrano[3,4-c:2',3'-f]chromén-4-one [French] [ACD/IUPAC Name]
4H,8H,9H-Dipyrano[3,4-c:2',3'-f][1]benzopyran-4-one, 2,3,8a,11,12,12a-hexahydro-2,8,9-tris(4-hydroxyphenyl)-11-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-, (2R,8R,8aS,9S,11S,12aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 928.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.6±3.0 kJ/mol
Flash Point: 289.3±27.8 °C
Index of Refraction: 1.657
Molar Refractivity: 188.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 96328.78
ACD/KOC (pH 5.5): 128506.43
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 94686.87
ACD/KOC (pH 7.4): 126316.05
Polar Surface Area: 135 Å2
Polarizability: 74.8±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 513.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement