ChemSpider 2D Image | (2S,3S)-3-({(2E)-3-[4-(beta-D-Allopyranosyloxy)-3-methoxyphenyl]-2-propenoyl}oxy)-4-ethoxy-2-hydroxy-2-(4-hydroxybenzyl)-4-oxobutanoic acid | C29H34O15

(2S,3S)-3-({(2E)-3-[4-(β-D-Allopyranosyloxy)-3-methoxyphenyl]-2-propenoyl}oxy)-4-ethoxy-2-hydroxy-2-(4-hydroxybenzyl)-4-oxobutanoic acid

  • Molecular FormulaC29H34O15
  • Average mass622.571 Da
  • Monoisotopic mass622.189758 Da
  • ChemSpider ID76787196

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3S)-3-({(2E)-3-[4-(β-D-Allopyranosyloxy)-3-methoxyphenyl]-2-propenoyl}oxy)-4-ethoxy-2-hydroxy-2-(4-hydroxybenzyl)-4-oxobutanoic acid [ACD/IUPAC Name]
(2S,3S)-3-({(2E)-3-[4-(β-D-Allopyranosyloxy)-3-methoxyphenyl]-2-propenoyl}oxy)-4-ethoxy-2-hydroxy-2-(4-hydroxybenzyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide (2S,3S)-3-({(2E)-3-[4-(β-D-allopyranosyloxy)-3-méthoxyphényl]-2-propenoyl}oxy)-4-éthoxy-2-hydroxy-2-(4-hydroxybenzyl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 3-[[(2E)-3-[4-(β-D-allopyranosyloxy)-3-methoxyphenyl]-1-oxo-2-propen-1-yl]oxy]-2-hydroxy-2-[(4-hydroxyphenyl)methyl]-, 4-ethyl ester, (2S,3S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 929.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.7±3.0 kJ/mol
Flash Point: 301.3±27.8 °C
Index of Refraction: 1.641
Molar Refractivity: 149.9±0.3 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -2.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 239 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 415.7±3.0 cm3

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