ChemSpider 2D Image | (1R,12R,13R,16S,18R)-6-Hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0~1,10~.0~3,8~.0~12,16~]octadeca-3,5,7,10-tetraene-18-carbaldehyde | C20H18O5

(1R,12R,13R,16S,18R)-6-Hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID23326404

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,12R,13R,16S,18R)-6-Hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraen-18-carbaldehyd [German] [ACD/IUPAC Name]
(1R,12R,13R,16S,18R)-6-Hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde [ACD/IUPAC Name]
(1R,12R,13R,16S,18R)-6-Hydroxy-16,18-diméthyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadéca-3,5,7,10-tétraène-18-carbaldéhyde [French] [ACD/IUPAC Name]
1H-1,4a-Methanocyclopenta[b]naphtho[2,3-e]pyran-12-carboxaldehyde, 2,3,3a,5,10,11a-hexahydro-8-hydroxy-3a,12-dimethyl-5,10-dioxo-, (1R,3aS,4aR,11aR,12R)- [ACD/Index Name]
(1S,3aR,4R,4aR,11aR)-8-hydroxy-1,4-dimethyl-5,10-dioxo-1,2,3,3a,4,5,10,11a-octahydro-1,4a-epoxycyclopenta[b]anthracene-4-carbaldehyde
Isopinnatal

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

Density: 1.5±0.1 g/cm3
Boiling Point: 581.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 214.1±23.6 °C
Index of Refraction: 1.668
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.22
ACD/KOC (pH 5.5): 1578.34
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 55.10
ACD/KOC (pH 7.4): 415.70
Polar Surface Area: 81 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 233.3±5.0 cm3

Click to predict properties on the Chemicalize site


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