ChemSpider 2D Image | (1R,5R,9R,10R,12R,13R,1'R,5'R,9'R,10'S,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

(1R,5R,9R,10R,12R,13R,1'R,5'R,9'R,10'S,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 ID5144498

  • defined stereocentres - 12 of 16 defined stereocentres

More details:

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

(1R,5R,9R,10R,12R,13R,1'R,5'R,9'R,10'S,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]
(1R,5R,9R,10R,12R,13R,1'R,5'R,9'R,10'S,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]
(1R,5R,9R,10R,12R,13R,1'R,5'R,9'R,10'S,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-, (3R,6R,9R,10R,12R,12aR,3'R,6'R,9'R,10'S,12'R,12'aR)- [ACD/Index Name]
3,12-Expoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, 10,10'-(oxy)bis[decahydro-3,6,9-trimethyl-, stereoisomer, stereoisomer of NSC-685989

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

NCI60_030970 [DBID]
NCIChal_000034 [DBID]

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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