ChemSpider 2D Image | (1R,2S)-3-(beta-D-Glucopyranosyloxy)-1-hydroxy-1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methyl-2-butanyl (2Z)-2-methyl-2-butenoate | C26H34O12

(1R,2S)-3-(β-D-Glucopyranosyloxy)-1-hydroxy-1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methyl-2-butanyl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC26H34O12
  • Average mass538.541 Da
  • Monoisotopic mass538.205017 Da
  • ChemSpider ID26642071

  • 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

(1R,2S)-3-(β-D-Glucopyranosyloxy)-1-hydroxy-1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methyl-2-butanyl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1R,2S)-3-(β-D-Glucopyranosyloxy)-1-hydroxy-1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methyl-2-butanyl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1R,2S)-3-(β-D-glucopyranosyloxy)-1-hydroxy-1-(7-méthoxy-2-oxo-2H-chromén-6-yl)-3-méthyl-2-butanyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1S)-2-(β-D-glucopyranosyloxy)-1-[(R)-hydroxy(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)methyl]-2-methylpropyl ester, (2Z)- [ACD/Index 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: 788.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 261.0±26.4 °C
Index of Refraction: 1.610
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 53.17
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.81
ACD/KOC (pH 7.4): 53.17
Polar Surface Area: 181 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 378.8±5.0 cm3

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