ChemSpider 2D Image | (1S,4aS,7aS)-7-(Hydroxymethyl)-4-[({2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)methyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate | C30H40O12

(1S,4aS,7aS)-7-(Hydroxymethyl)-4-[({2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)methyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate

  • Molecular FormulaC30H40O12
  • Average mass592.631 Da
  • Monoisotopic mass592.251953 Da
  • ChemSpider ID23550852

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,4aS,7aS)-7-(Hydroxymethyl)-4-[({2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)methyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate [ACD/IUPAC Name]
(1S,4aS,7aS)-7-(Hydroxymethyl)-4-[({2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)methyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (1S,4aS,7aS)-7-(hydroxyméthyl)-4-[({2-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-β-D-glucopyranosyl}oxy)méthyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1S,4aS,7aS)-1,4a,5,6,7,7a-hexahydro-7-(hydroxymethyl)-4-[[[2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]methyl]cyclopenta[c]pyran-1-yl ester [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: 776.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 248.4±26.4 °C
Index of Refraction: 1.609
Molar Refractivity: 147.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.82
ACD/KOC (pH 5.5): 326.55
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.70
ACD/KOC (pH 7.4): 324.82
Polar Surface Area: 181 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 426.6±5.0 cm3

Click to predict properties on the Chemicalize site


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