ChemSpider 2D Image | ligurobustoside O | C31H42O13

ligurobustoside O

  • Molecular FormulaC31H42O13
  • Average mass622.657 Da
  • Monoisotopic mass622.262512 Da
  • ChemSpider ID8524417

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2E)-3,7-Dimethyl-6-oxo-2,7-octadien-1-yl 3-O-(6-deoxy-α-L-mannopyranosyl)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranoside [ACD/IUPAC Name]
(2E)-3,7-Dimethyl-6-oxo-2,7-octadien-1-yl-3-O-(6-desoxy-α-L-mannopyranosyl)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
1,6-Octadien-3-one, 8-[[3-O-(6-deoxy-α-L-mannopyranosyl)-4-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-2,6-dimethyl-, (6E)- [ACD/Index Name]
3-O-(6-Désoxy-α-L-mannopyranosyl)-4-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-β-D-glucopyranoside de (2E)-3,7-diméthyl-6-oxo-2,7-octadién-1-yle [French] [ACD/IUPAC Name]
ligurobustoside O
(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl 3-O-(6-deoxy-α-L-mannopyranosyl)-4-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-β-D-glucopyranoside
3,7-dimethyl-1-O-[(3-O-α-L-rhamnopyranosyl)-(4-O-pcoumaroyl)-β-D-glucopyranosyl]-2,7-octadien-6-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 829.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.4±3.0 kJ/mol
Flash Point: 262.8±27.8 °C
Index of Refraction: 1.601
Molar Refractivity: 155.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.70
ACD/KOC (pH 5.5): 249.80
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.61
ACD/KOC (pH 7.4): 248.48
Polar Surface Area: 202 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 453.7±5.0 cm3

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