ChemSpider 2D Image | (1S,1'R,2S,6R,6'S,9'S,12'R)-6-Formyl-12'-hydroxy-5,5-dimethyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0~1,6~]dodecan]-2-yl methanesulfonate | C21H28O8S

(1S,1'R,2S,6R,6'S,9'S,12'R)-6-Formyl-12'-hydroxy-5,5-dimethyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecan]-2-yl methanesulfonate

  • Molecular FormulaC21H28O8S
  • Average mass440.507 Da
  • Monoisotopic mass440.150482 Da
  • ChemSpider ID90658000
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1S,1'R,2S,6R,6'S,9'S,12'R)-6-Formyl-12'-hydroxy-5,5-dimethyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecan]-2-yl methanesulfonate [ACD/IUPAC 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: 701.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.3±6.0 kJ/mol
Flash Point: 378.0±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 105.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.63
ACD/KOC (pH 5.5): 134.79
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.63
ACD/KOC (pH 7.4): 134.79
Polar Surface Area: 132 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 317.4±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement