ChemSpider 2D Image | (3R)-8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-6-yl 6-O-[(2R,3R,4S)-3,4-dihydroxy-4-{[(4-methoxybenzoyl)oxy]methyl}tetrahydro-2-furanyl]-beta-D-glucopyranoside | C29H34O15

(3R)-8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-6-yl 6-O-[(2R,3R,4S)-3,4-dihydroxy-4-{[(4-methoxybenzoyl)oxy]methyl}tetrahydro-2-furanyl]-β-D-glucopyranoside

  • Molecular FormulaC29H34O15
  • Average mass622.571 Da
  • Monoisotopic mass622.189758 Da
  • ChemSpider ID9738301

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3R)-8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-6-yl 6-O-[(2R,3R,4S)-3,4-dihydroxy-4-{[(4-methoxybenzoyl)oxy]methyl}tetrahydro-2-furanyl]-β-D-glucopyranoside [ACD/IUPAC Name]
(3R)-8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-6-yl-6-O-[(2R,3R,4S)-3,4-dihydroxy-4-{[(4-methoxybenzoyl)oxy]methyl}tetrahydro-2-furanyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-[(2R,3R,4S)-3,4-Dihydroxy-4-{[(4-méthoxybenzoyl)oxy]méthyl}tétrahydro-2-furanyl]-β-D-glucopyranoside de (3R)-8-hydroxy-3-méthyl-1-oxo-3,4-dihydro-1H-isochromén-6-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (3R)-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-6-yl 6-O-[(2R,3R,4S)-tetrahydro-3,4-dihydroxy-4-[[(4-methoxybenzoyl)oxy]methyl]-2-furanyl]- [ACD/Index 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: 930.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.8±3.0 kJ/mol
Flash Point: 304.0±27.8 °C
Index of Refraction: 1.663
Molar Refractivity: 145.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.84
ACD/KOC (pH 5.5): 228.26
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.64
ACD/KOC (pH 7.4): 225.02
Polar Surface Area: 220 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 86.6±5.0 dyne/cm
Molar Volume: 392.7±5.0 cm3

Click to predict properties on the Chemicalize site


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