ChemSpider 2D Image | 1,3-Bis{[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}acetone | C33H50O11

1,3-Bis{[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}acetone

  • Molecular FormulaC33H50O11
  • Average mass622.744 Da
  • Monoisotopic mass622.335327 Da
  • ChemSpider ID9619832

  • defined stereocentres - 12 of 16 defined stereocentres

More details:

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

1,3-Bis{[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}aceton [German] [ACD/IUPAC Name]
1,3-Bis{[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}acetone [ACD/IUPAC Name]
1,3-Bis{[(1S,5R,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}acétone [French] [ACD/IUPAC Name]
2-Propanone, 1,3-bis[[(3S,6R,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]- [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: 684.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 282.8±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 155.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6537.00
ACD/KOC (pH 5.5): 18734.38
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6537.00
ACD/KOC (pH 7.4): 18734.38
Polar Surface Area: 109 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 482.6±5.0 cm3

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