ChemSpider 2D Image | 1,3-Bis{[(1S,4S,5R,8S,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}-2-propanol | C33H52O11

1,3-Bis{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}-2-propanol

  • Molecular FormulaC33H52O11
  • Average mass624.759 Da
  • Monoisotopic mass624.350952 Da
  • ChemSpider ID9344642

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

1,3-Bis{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}-2-propanol [ACD/IUPAC Name]
1,3-Bis{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}-2-propanol [German] [ACD/IUPAC Name]
1,3-Bis{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1,3-bis[[(3S,5aS,6R,8aS,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: 685.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±6.0 kJ/mol
Flash Point: 368.6±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 157.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5944.03
ACD/KOC (pH 5.5): 17501.66
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5944.03
ACD/KOC (pH 7.4): 17501.64
Polar Surface Area: 113 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 483.6±5.0 cm3

Click to predict properties on the Chemicalize site


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