ChemSpider 2D Image | (1S,2R,3R,4R)-2-[(2S)-2-Acetoxy-3-butyn-1-yl]-3-[(1E,3R)-4-phenoxy-3-(tetrahydro-2H-pyran-2-yloxy)-1-buten-1-yl]-4-(tetrahydro-2H-pyran-2-yloxy)cyclopentyl acetate | C33H44O9

(1S,2R,3R,4R)-2-[(2S)-2-Acetoxy-3-butyn-1-yl]-3-[(1E,3R)-4-phenoxy-3-(tetrahydro-2H-pyran-2-yloxy)-1-buten-1-yl]-4-(tetrahydro-2H-pyran-2-yloxy)cyclopentyl acetate

  • Molecular FormulaC33H44O9
  • Average mass584.697 Da
  • Monoisotopic mass584.298523 Da
  • ChemSpider ID9116134

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(1S,2R,3R,4R)-2-[(2S)-2-Acetoxy-3-butin-1-yl]-3-[(1E,3R)-4-phenoxy-3-(tetrahydro-2H-pyran-2-yloxy)-1-buten-1-yl]-4-(tetrahydro-2H-pyran-2-yloxy)cyclopentyl-acetat [German] [ACD/IUPAC Name]
(1S,2R,3R,4R)-2-[(2S)-2-Acetoxy-3-butyn-1-yl]-3-[(1E,3R)-4-phenoxy-3-(tetrahydro-2H-pyran-2-yloxy)-1-buten-1-yl]-4-(tetrahydro-2H-pyran-2-yloxy)cyclopentyl acetate [ACD/IUPAC Name]
Acétate de (1S,2R,3R,4R)-2-[(2S)-2-acétoxy-3-butyn-1-yl]-3-[(1E,3R)-4-phénoxy-3-(tétrahydro-2H-pyran-2-yloxy)-1-butén-1-yl]-4-(tétrahydro-2H-pyran-2-yloxy)cyclopentyle [French] [ACD/IUPAC Name]
Cyclopentaneethanol, 5-(acetyloxy)-α-ethynyl-2-[(1E,3R)-4-phenoxy-3-[(tetrahydro-2H-pyran-2-yl)oxy]-1-buten-1-yl]-3-[(tetrahydro-2H-pyran-2-yl)oxy]-, acetate, (αS,1R,2R,3R,5S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 671.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 277.2±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 155.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 773.66
ACD/KOC (pH 5.5): 4066.54
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 773.66
ACD/KOC (pH 7.4): 4066.54
Polar Surface Area: 99 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 491.5±5.0 cm3

Click to predict properties on the Chemicalize site


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