ChemSpider 2D Image | (2S)-2,3-Dihydroxypropyl 3-[(1R,2S,6S)-6-isopropenyl-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl]propanoate | C27H34O7

(2S)-2,3-Dihydroxypropyl 3-[(1R,2S,6S)-6-isopropenyl-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl]propanoate

  • Molecular FormulaC27H34O7
  • Average mass470.555 Da
  • Monoisotopic mass470.230438 Da
  • ChemSpider ID127384120

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-2,3-Dihydroxypropyl 3-[(1R,2S,6S)-6-isopropenyl-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl]propanoate [ACD/IUPAC Name]
(2S)-2,3-Dihydroxypropyl-3-[(1R,2S,6S)-6-isopropenyl-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl]propanoat [German] [ACD/IUPAC Name]
3-[(1R,2S,6S)-6-Isopropényl-1,3-diméthyl-2-{[(2-oxo-2H-chromén-7-yl)oxy]méthyl}-3-cyclohexén-1-yl]propanoate de (2S)-2,3-dihydroxypropyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-propanoic acid, 1,3-dimethyl-6-(1-methylethenyl)-2-[[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]-, (2S)-2,3-dihydroxypropyl ester, (1R,2S,6S)- [ACD/Index Name]
[(2S)-2,3-dihydroxypropyl] 3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
Compound STOCK1N-99148

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 209.9±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1273.18
ACD/KOC (pH 5.5): 5808.69
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1273.18
ACD/KOC (pH 7.4): 5808.68
Polar Surface Area: 102 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 401.3±3.0 cm3

Click to predict properties on the Chemicalize site


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