ChemSpider 2D Image | (1S,4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl 4-[(1E)-3-(2,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]benzoate | C33H38O9

(1S,4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl 4-[(1E)-3-(2,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]benzoate

  • Molecular FormulaC33H38O9
  • Average mass578.649 Da
  • Monoisotopic mass578.251587 Da
  • ChemSpider ID58984735

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1S,4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl 4-[(1E)-3-(2,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]benzoate [ACD/IUPAC Name]
(1S,4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl-4-[(1E)-3-(2,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]benzoat [German] [ACD/IUPAC Name]
4-[(1E)-3-(2,4-Diméthoxyphényl)-3-oxo-1-propén-1-yl]benzoate de (1S,4S,5R,8S,9R,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1E)-3-(2,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]-, (3S,5aS,6R,8aS,9R,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl ester [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: 702.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 292.3±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 152.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 48103.96
ACD/KOC (pH 5.5): 78178.51
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 48103.96
ACD/KOC (pH 7.4): 78178.51
Polar Surface Area: 99 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 447.9±5.0 cm3

Click to predict properties on the Chemicalize site


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