ChemSpider 2D Image | (2R)-2-({(2E)-3-[(2R,3R)-2-(1,3-Benzodioxol-5-yl)-7-methoxy-3-(methoxycarbonyl)-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dimethoxyphenyl)propanoic acid | C32H30O12

(2R)-2-({(2E)-3-[(2R,3R)-2-(1,3-Benzodioxol-5-yl)-7-methoxy-3-(methoxycarbonyl)-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dimethoxyphenyl)propanoic acid

  • Molecular FormulaC32H30O12
  • Average mass606.573 Da
  • Monoisotopic mass606.173706 Da
  • ChemSpider ID26589597

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-2-({(2E)-3-[(2R,3R)-2-(1,3-Benzodioxol-5-yl)-7-methoxy-3-(methoxycarbonyl)-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dimethoxyphenyl)propanoic acid [ACD/IUPAC Name]
(2R)-2-({(2E)-3-[(2R,3R)-2-(1,3-Benzodioxol-5-yl)-7-methoxy-3-(methoxycarbonyl)-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dimethoxyphenyl)propansäure [German] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-(1,3-benzodioxol-5-yl)-4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dimethoxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2,3-dihydro-7-methoxy-, 3-methyl ester, (2R,3R)- [ACD/Index Name]
Acide (2R)-2-({(2E)-3-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-7-méthoxy-3-(méthoxycarbonyl)-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-diméthoxyphényl)propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 730.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 233.4±26.4 °C
Index of Refraction: 1.613
Molar Refractivity: 154.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.10
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 444.2±3.0 cm3

Click to predict properties on the Chemicalize site


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