ChemSpider 2D Image | Methyl (1S,2R,3R,5S,7R)-7-({[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}methyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate | C18H20O10

Methyl (1S,2R,3R,5S,7R)-7-({[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}methyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate

  • Molecular FormulaC18H20O10
  • Average mass396.345 Da
  • Monoisotopic mass396.105652 Da
  • ChemSpider ID31140444

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,3R,5S,7R)-7-({[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]oxy}méthyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (1S,2R,3R,5S,7R)-7-({[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}methyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2R,3R,5S,7R)-7-({[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}methyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-5-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 620.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 223.3±25.0 °C
Index of Refraction: 1.654
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.74
ACD/KOC (pH 5.5): 89.53
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 87.87
Polar Surface Area: 152 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 78.2±3.0 dyne/cm
Molar Volume: 254.7±3.0 cm3

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