ChemSpider 2D Image | (1bS,2S,5aR,6S,6aR)-2-[(4,6-Di-O-isopropyl-beta-L-glucopyranosyl)oxy]-1a-(hydroxymethyl)octahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxybenzoate | C28H40O12

(1bS,2S,5aR,6S,6aR)-2-[(4,6-Di-O-isopropyl-β-L-glucopyranosyl)oxy]-1a-(hydroxymethyl)octahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxybenzoate

  • Molecular FormulaC28H40O12
  • Average mass568.610 Da
  • Monoisotopic mass568.251953 Da
  • ChemSpider ID4645621
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(1bS,2S,5aR,6S,6aR)-2-[(4,6-Di-O-isopropyl-β-L-glucopyranosyl)oxy]-1a-(hydroxymethyl)octahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxybenzoate [ACD/IUPAC Name]
(1bS,2S,5aR,6S,6aR)-2-[(4,6-Di-O-isopropyl-β-L-glucopyranosyl)oxy]-1a-(hydroxymethyl)octahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (1bS,2S,5aR,6S,6aR)-2-[(4,6-di-O-isopropyl-β-L-glucopyranosyl)oxy]-1a-(hydroxyméthyl)octahydrooxiréno[4,5]cyclopenta[1,2-c]pyran-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (1bS,2S,5aR,6S,6aR)-2-[[4,6-bis-O-(1-methylethyl)-β-L-glucopyranosyl]oxy]octahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 733.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 237.5±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 138.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.93
ACD/KOC (pH 5.5): 153.10
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.52
ACD/KOC (pH 7.4): 125.85
Polar Surface Area: 166 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 408.7±5.0 cm3

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