ChemSpider 2D Image | (1S,2R,3Z,5R,7R,8E,10S,13R)-2,7,9,10,13-Pentaacetoxy-4-(hydroxymethyl)-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl (2E)-3-phenylacrylate | C39H48O13

(1S,2R,3Z,5R,7R,8E,10S,13R)-2,7,9,10,13-Pentaacetoxy-4-(hydroxymethyl)-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl (2E)-3-phenylacrylate

  • Molecular FormulaC39H48O13
  • Average mass724.791 Da
  • Monoisotopic mass724.309509 Da
  • ChemSpider ID111307741

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R,3Z,5R,7R,8E,10S,13R)-2,7,9,10,13-Pentaacetoxy-4-(hydroxymethyl)-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(1S,2R,3Z,5R,7R,8E,10S,13R)-2,7,9,10,13-Pentaacetoxy-4-(hydroxymethyl)-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1S,2R,3Z,5R,7R,8E,10S,13R)-2,7,9,10,13-pentaacétoxy-4-(hydroxyméthyl)-8,12,15,15-tétraméthylbicyclo[9.3.1]pentadéca-3,8,11-trién-5-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (1S,2R,3Z,5R,7R,8E,10S,13R)-2,7,9,10,13-pentakis(acetyloxy)-4-(hydroxymethyl)-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl ester, (2E)- [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: 768.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 226.3±26.4 °C
Index of Refraction: 1.559
Molar Refractivity: 186.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51666.40
ACD/KOC (pH 5.5): 82280.43
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51666.40
ACD/KOC (pH 7.4): 82280.43
Polar Surface Area: 178 Å2
Polarizability: 73.9±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 578.1±5.0 cm3

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