ChemSpider 2D Image | (1R,2R,4S,5R,6S,7R)-7-Benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.0~1,6~]undecan-11-one | C34H30O6

(1R,2R,4S,5R,6S,7R)-7-Benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one

  • Molecular FormulaC34H30O6
  • Average mass534.598 Da
  • Monoisotopic mass534.204224 Da
  • ChemSpider ID8991459

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,2R,4S,5R,6S,7R)-7-Benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-on [German] [ACD/IUPAC Name]
(1R,2R,4S,5R,6S,7R)-7-Benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one [ACD/IUPAC Name]
(1R,2R,4S,5R,6S,7R)-7-Benzyl-4,5,6-trihydroxy-2,5,9-triphényl-8,10-dioxatricyclo[5.2.2.01,6]undécan-11-one [French] [ACD/IUPAC Name]
2H-3,7a-(Epoxymethano)benzofuran-2-one, hexahydro-3a,4,5-trihydroxy-4,7,8-triphenyl-3-(phenylmethyl)-, (3R,3aS,4R,5S,7R,7aR)- [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: 739.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 241.7±26.4 °C
Index of Refraction: 1.718
Molar Refractivity: 149.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.86
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29324.61
ACD/KOC (pH 5.5): 54856.64
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29323.03
ACD/KOC (pH 7.4): 54853.69
Polar Surface Area: 96 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 378.6±5.0 cm3

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