ChemSpider 2D Image | (1S,5S,6S,7R,8S,9S)-9-Hydroxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.0~1,6~]tridec-2-en-13-one | C15H22O3

(1S,5S,6S,7R,8S,9S)-9-Hydroxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.01,6]tridec-2-en-13-one

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID29216901
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,5S,6S,7R,8S,9S)-9-Hydroxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.01,6]tridec-2-en-13-on [German] [ACD/IUPAC Name]
(1S,5S,6S,7R,8S,9S)-9-Hydroxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.01,6]tridec-2-en-13-one [ACD/IUPAC Name]
(1S,5S,6S,7R,8S,9S)-9-Hydroxy-5,6,8-triméthyl-10-oxatricyclo[5.3.3.01,6]tridéc-2-én-13-one [French] [ACD/IUPAC Name]
4,8a-Propano-8aH-1-benzopyran-11-one, 2,3,4,4a,5,6-hexahydro-2-hydroxy-3,4a,5-trimethyl-, (2S,3S,4R,4aS,5S,8aS)- [ACD/Index Name]
flavalin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 382.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.9±6.0 kJ/mol
Flash Point: 139.4±21.4 °C
Index of Refraction: 1.545
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.10
ACD/KOC (pH 5.5): 194.90
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.10
ACD/KOC (pH 7.4): 194.90
Polar Surface Area: 47 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 217.0±5.0 cm3

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