ChemSpider 2D Image | (1S,3R,5R,9R,13R)-9-(Hydroxymethyl)-3-[4-(3-hydroxyphenyl)butyl]-16,16-dimethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1~1,5~]octadecane-7,11-dione | C27H38O8

(1S,3R,5R,9R,13R)-9-(Hydroxymethyl)-3-[4-(3-hydroxyphenyl)butyl]-16,16-dimethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

  • Molecular FormulaC27H38O8
  • Average mass490.586 Da
  • Monoisotopic mass490.256653 Da
  • ChemSpider ID26366675

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3R,5R,9R,13R)-9-(Hydroxymethyl)-3-[4-(3-hydroxyphenyl)butyl]-16,16-dimethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecan-7,11-dion [German] [ACD/IUPAC Name]
(1S,3R,5R,9R,13R)-9-(Hydroxymethyl)-3-[4-(3-hydroxyphenyl)butyl]-16,16-dimethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione [ACD/IUPAC Name]
(1S,3R,5R,9R,13R)-9-(Hydroxyméthyl)-3-[4-(3-hydroxyphényl)butyl]-16,16-diméthyl-2,6,10,17-tétraoxatricyclo[11.3.1.11,5]octadécane-7,11-dione [French] [ACD/IUPAC Name]
2,6,10,17-Tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione, 9-(hydroxymethyl)-3-[4-(3-hydroxyphenyl)butyl]-16,16-dimethyl-, (1S,3R,5R,9R,13R)- [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: 720.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 238.7±26.4 °C
Index of Refraction: 1.568
Molar Refractivity: 128.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.57
ACD/KOC (pH 5.5): 1656.21
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 220.08
ACD/KOC (pH 7.4): 1652.56
Polar Surface Area: 112 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 391.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement