ChemSpider 2D Image | (1R,1'R,2R,6S,6'R,7'R,9'R)-6-Formyl-7'-hydroxy-5,5-dimethyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0~1,6~]dodecan]-2-yl acetate | C22H28O7

(1R,1'R,2R,6S,6'R,7'R,9'R)-6-Formyl-7'-hydroxy-5,5-dimethyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecan]-2-yl acetate

  • Molecular FormulaC22H28O7
  • Average mass404.453 Da
  • Monoisotopic mass404.183502 Da
  • ChemSpider ID113601131

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,1'R,2R,6S,6'R,7'R,9'R)-6-Formyl-7'-hydroxy-5,5-dimethyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecan]-2-yl acetate [ACD/IUPAC 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: 606.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 210.5±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 100.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.96
ACD/KOC (pH 5.5): 367.86
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.96
ACD/KOC (pH 7.4): 367.86
Polar Surface Area: 107 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 311.4±5.0 cm3

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