ChemSpider 2D Image | (1S,4S,5R,8S,9R,10R,12R,13R,1'S,4'S,5'R,8'S,9'R,10'R,12'R,13'R)-10,10'-Oxybis(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecane) | C30H46O9

(1S,4S,5R,8S,9R,10R,12R,13R,1'S,4'S,5'R,8'S,9'R,10'R,12'R,13'R)-10,10'-Oxybis(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane)

  • Molecular FormulaC30H46O9
  • Average mass550.681 Da
  • Monoisotopic mass550.314209 Da
  • ChemSpider ID9267994

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(1S,4S,5R,8S,9R,10R,12R,13R,1'S,4'S,5'R,8'S,9'R,10'R,12'R,13'R)-10,10'-Oxybis(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan) [German] [ACD/IUPAC Name]
(1S,4S,5R,8S,9R,10R,12R,13R,1'S,4'S,5'R,8'S,9'R,10'R,12'R,13'R)-10,10'-Oxybis(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane) [ACD/IUPAC Name]
(1S,4S,5R,8S,9R,10R,12R,13R,1'S,4'S,5'R,8'S,9'R,10'R,12'R,13'R)-10,10'-Oxybis(1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadécane) [French] [ACD/IUPAC Name]
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, 10,10'-oxybis[decahydro-3,6,9-trimethyl-, (3S,5aS,6R,8aS,9R,10R,12R,12aR,3'S,5'aS,6'R,8'aS,9'R,10'R,12'R,12'aR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL443124/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 221.8±30.0 °C
Index of Refraction: 1.562
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12162.17
ACD/KOC (pH 5.5): 29217.27
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12162.17
ACD/KOC (pH 7.4): 29217.27
Polar Surface Area: 83 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 431.8±5.0 cm3

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