ChemSpider 2D Image | 2-[(2-O-Benzoyl-beta-D-glucopyranosyl)oxy]benzyl (1S,6S)-1,6-dihydroxy-2-cyclohexene-1-carboxylate | C27H30O11

2-[(2-O-Benzoyl-β-D-glucopyranosyl)oxy]benzyl (1S,6S)-1,6-dihydroxy-2-cyclohexene-1-carboxylate

  • Molecular FormulaC27H30O11
  • Average mass530.521 Da
  • Monoisotopic mass530.178833 Da
  • ChemSpider ID9516496

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,6S)-1,6-Dihydroxy-2-cyclohexène-1-carboxylate de 2-[(2-O-benzoyl-β-D-glucopyranosyl)oxy]benzyle [French] [ACD/IUPAC Name]
2-[(2-O-Benzoyl-β-D-glucopyranosyl)oxy]benzyl (1S,6S)-1,6-dihydroxy-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
2-[(2-O-Benzoyl-β-D-glucopyranosyl)oxy]benzyl-(1S,6S)-1,6-dihydroxy-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 1,6-dihydroxy-, [2-[(2-O-benzoyl-β-D-glucopyranosyl)oxy]phenyl]methyl ester, (1S,6S)- [ACD/Index Name]
2-[(2-O-benzoyl-β-D-glucopyranosyl)oxy]benzyl (1S,6S)-1,6-dihydroxycyclohex-2-ene-1-carboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463511/
tremulacinol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 751.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 249.8±26.4 °C
Index of Refraction: 1.656
Molar Refractivity: 131.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 154.07
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.99
ACD/KOC (pH 7.4): 154.07
Polar Surface Area: 172 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 78.8±5.0 dyne/cm
Molar Volume: 357.9±5.0 cm3

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