ChemSpider 2D Image | (1S,2R,3R,6R,8S,9R)-10-Benzoyl-1,2,6,8-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-4-oxatricyclo[4.3.1.1~3,8~]undecan-5-one | C23H22O10

(1S,2R,3R,6R,8S,9R)-10-Benzoyl-1,2,6,8-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-4-oxatricyclo[4.3.1.13,8]undecan-5-one

  • Molecular FormulaC23H22O10
  • Average mass458.415 Da
  • Monoisotopic mass458.121307 Da
  • ChemSpider ID28638039

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,2R,3R,6R,8S,9R)-10-Benzoyl-1,2,6,8-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-4-oxatricyclo[4.3.1.13,8]undecan-5-on [German] [ACD/IUPAC Name]
(1S,2R,3R,6R,8S,9R)-10-Benzoyl-1,2,6,8-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-4-oxatricyclo[4.3.1.13,8]undecan-5-one [ACD/IUPAC Name]
(1S,2R,3R,6R,8S,9R)-10-Benzoyl-1,2,6,8-tétrahydroxy-9-(4-méthoxy-2-oxo-2H-pyran-6-yl)-4-oxatricyclo[4.3.1.13,8]undécan-5-one [French] [ACD/IUPAC Name]
4-Oxatricyclo[4.3.1.13,8]undecan-5-one, 10-benzoyl-1,2,6,8-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-, (1S,2R,3R,6R,8S,9R)- [ACD/Index Name]
59678-46-5 [RN]
Enterocin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 759.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 266.4±26.4 °C
Index of Refraction: 1.698
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.94
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.93
Polar Surface Area: 160 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 88.0±5.0 dyne/cm
Molar Volume: 280.8±5.0 cm3

Click to predict properties on the Chemicalize site


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