ChemSpider 2D Image | (1S,2S)-1-Butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-pentyn-2-yl beta-D-glucopyranoside | C27H34O11

(1S,2S)-1-Butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-pentyn-2-yl β-D-glucopyranoside

  • Molecular FormulaC27H34O11
  • Average mass534.552 Da
  • Monoisotopic mass534.210083 Da
  • ChemSpider ID8777759

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S)-1-Butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-pentin-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(1S,2S)-1-Butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-pentyn-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
β-D-Glucopyranoside de (1S,2S)-1-butoxy-1,5-bis(3,4-dihydroxyphényl)-4-pentyn-2-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1S)-1-[(S)-butoxy(3,4-dihydroxyphenyl)methyl]-4-(3,4-dihydroxyphenyl)-3-butyn-1-yl [ACD/Index Name]
(-)-1-O-butylnyasicoside
(1S,2S)-1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl β-D-glucopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL510161/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 823.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 451.7±34.3 °C
Index of Refraction: 1.674
Molar Refractivity: 134.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.45
ACD/KOC (pH 5.5): 146.49
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.17
ACD/KOC (pH 7.4): 141.08
Polar Surface Area: 190 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 90.2±5.0 dyne/cm
Molar Volume: 357.6±5.0 cm3

Click to predict properties on the Chemicalize site


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