ChemSpider 2D Image | Tremulacin | C27H28O11

Tremulacin

  • Molecular FormulaC27H28O11
  • Average mass528.505 Da
  • Monoisotopic mass528.163147 Da
  • ChemSpider ID390966

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1-Hydroxy-6-oxo-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 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
2-[(2-O-Benzoyl-β-D-glucopyranosyl)oxy]benzyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
2-[(2-O-Benzoyl-β-D-glucopyranosyl)oxy]benzyl-1-hydroxy-6-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
29836-40-6 [RN]
2-Cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, [2-[(2-O-benzoyl-β-D-glucopyranosyl)oxy]phenyl]methyl ester [ACD/Index Name]
Tremulacin
(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-{[(1-hydroxy-6-oxocyclohex-2-en-1-yl)carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate
29836-41-7 [RN]
B-D-GLUCOPYRANOSIDE,2-[[[(1-HYDROXY-6-OXO-2-CYCLOHEXEN-1-YL)CARBONYL]OXY]METHYL]PHENYL, 2-BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39463_FLUKA [DBID]
C09973 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 737.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 245.7±26.4 °C
Index of Refraction: 1.650
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.57
ACD/KOC (pH 5.5): 175.35
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.56
ACD/KOC (pH 7.4): 175.12
Polar Surface Area: 169 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 356.8±5.0 cm3

Click to predict properties on the Chemicalize site


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