ChemSpider 2D Image | (1R,3S,4S,5S,6R,7R)-1-(4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl)-4,7-dihydroxy-6-(propionyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | C28H34O14

(1R,3S,4S,5S,6R,7R)-1-(4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl)-4,7-dihydroxy-6-(propionyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

  • Molecular FormulaC28H34O14
  • Average mass594.561 Da
  • Monoisotopic mass594.194885 Da
  • ChemSpider ID8184220

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(1R,3S,4S,5S,6R,7R)-1-(4-Acetoxy-5-methyl-3-methylen-6-phenylhexyl)-4,7-dihydroxy-6-(propionyloxy)-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure [German] [ACD/IUPAC Name]
(1R,3S,4S,5S,6R,7R)-1-(4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl)-4,7-dihydroxy-6-(propionyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid [ACD/IUPAC Name]
Acide (1R,3S,4S,5S,6R,7R)-1-(4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl)-4,7-dihydroxy-6-(propionyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 802.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 260.3±27.8 °C
Index of Refraction: 1.604
Molar Refractivity: 139.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 7.28
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 404.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement