ChemSpider 2D Image | (1S,2S,3R,4R,5R,6S)-2-Hydroxy-4-[(2-methoxybenzyl)oxy]-5,6-bis[(4-methoxybenzyl)oxy]-3-(tetrahydro-2H-pyran-2-yloxy)cyclohexyl benzoate | C42H48O11

(1S,2S,3R,4R,5R,6S)-2-Hydroxy-4-[(2-methoxybenzyl)oxy]-5,6-bis[(4-methoxybenzyl)oxy]-3-(tetrahydro-2H-pyran-2-yloxy)cyclohexyl benzoate

  • Molecular FormulaC42H48O11
  • Average mass728.824 Da
  • Monoisotopic mass728.319641 Da
  • ChemSpider ID9574816

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,2S,3R,4R,5R,6S)-2-Hydroxy-4-[(2-methoxybenzyl)oxy]-5,6-bis[(4-methoxybenzyl)oxy]-3-(tetrahydro-2H-pyran-2-yloxy)cyclohexyl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4R,5R,6S)-2-Hydroxy-4-[(2-methoxybenzyl)oxy]-5,6-bis[(4-methoxybenzyl)oxy]-3-(tetrahydro-2H-pyran-2-yloxy)cyclohexyl-benzoat [German] [ACD/IUPAC Name]
1,2-Cyclohexanediol, 4-[(2-methoxyphenyl)methoxy]-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(tetrahydro-2H-pyran-2-yl)oxy]-, 1-benzoate, (1S,2S,3R,4R,5R,6S)- [ACD/Index Name]
Benzoate de (1S,2S,3R,4R,5R,6S)-2-hydroxy-4-[(2-méthoxybenzyl)oxy]-5,6-bis[(4-méthoxybenzyl)oxy]-3-(tétrahydro-2H-pyran-2-yloxy)cyclohexyle [French] [ACD/IUPAC 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: 805.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.8±3.0 kJ/mol
Flash Point: 239.7±27.8 °C
Index of Refraction: 1.606
Molar Refractivity: 197.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 9.34
ACD/LogD (pH 5.5): 7.41
ACD/BCF (pH 5.5): 251714.08
ACD/KOC (pH 5.5): 255590.16
ACD/LogD (pH 7.4): 7.41
ACD/BCF (pH 7.4): 251712.42
ACD/KOC (pH 7.4): 255588.48
Polar Surface Area: 120 Å2
Polarizability: 78.2±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 571.9±5.0 cm3

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