ChemSpider 2D Image | (3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl 2-O-(2-methylbutanoyl)-beta-D-xylopyranoside | C29H38O11

(3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl 2-O-(2-methylbutanoyl)-β-D-xylopyranoside

  • Molecular FormulaC29H38O11
  • Average mass562.605 Da
  • Monoisotopic mass562.241394 Da
  • ChemSpider ID9745175

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl 2-O-(2-methylbutanoyl)-β-D-xylopyranoside [ACD/IUPAC Name]
(3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl-2-O-(2-methylbutanoyl)-β-D-xylopyranosid [German] [ACD/IUPAC Name]
2-O-(2-Méthylbutanoyl)-β-D-xylopyranoside de (3S)-1,7-bis(3,4-dihydroxyphényl)-5-oxo-3-heptanyle [French] [ACD/IUPAC Name]
3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-5-[[2-O-(2-methyl-1-oxobutyl)-β-D-xylopyranosyl]oxy]-, (5S)- [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: 815.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 264.7±27.8 °C
Index of Refraction: 1.622
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.74
ACD/KOC (pH 5.5): 520.12
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.11
ACD/KOC (pH 7.4): 512.65
Polar Surface Area: 183 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 72.9±5.0 dyne/cm
Molar Volume: 405.0±5.0 cm3

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