ChemSpider 2D Image | (1R,2S,4R,5S,6R,13R)-4,5,13-Trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.0~1,5~]tridecane-9,12-dione | C15H22O6

(1R,2S,4R,5S,6R,13R)-4,5,13-Trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione

  • Molecular FormulaC15H22O6
  • Average mass298.332 Da
  • Monoisotopic mass298.141632 Da
  • ChemSpider ID26359459

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1R,2S,4R,5S,6R,13R)-4,5,13-Trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecan-9,12-dion [German] [ACD/IUPAC Name]
(1R,2S,4R,5S,6R,13R)-4,5,13-Trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione [ACD/IUPAC Name]
(1R,2S,4R,5S,6R,13R)-4,5,13-Trihydroxy-2,6,13-triméthyl-8-oxatricyclo[4.4.3.01,5]tridécane-9,12-dione [French] [ACD/IUPAC Name]
1,5a-Propano-5aH-cyclopent[d]oxepin-4,10(5H)-dione, hexahydro-8,8a,11-trihydroxy-1,6,11-trimethyl-, (1R,5aR,6S,8R,8aS,11R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 501.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 186.7±23.6 °C
Index of Refraction: 1.584
Molar Refractivity: 71.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.61
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.61
Polar Surface Area: 104 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 215.0±5.0 cm3

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