ChemSpider 2D Image | (1R,4S,5R,9S,10R,13S)-5,9,13-Trimethyl-15-oxo-14-oxatetracyclo[11.3.1.0~1,10~.0~4,9~]heptadecane-5-carboxylic acid | C20H30O4

(1R,4S,5R,9S,10R,13S)-5,9,13-Trimethyl-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID24694215

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,4S,5R,9S,10R,13S)-5,9,13-Trimethyl-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-carbonsäure [German] [ACD/IUPAC Name]
(1R,4S,5R,9S,10R,13S)-5,9,13-Trimethyl-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid [ACD/IUPAC Name]
3,6a-Methano-6aH-naphth[2,1-d]oxocin-9-carboxylic acid, tetradecahydro-3,9,12a-trimethyl-5-oxo-, (3S,6aR,8aS,9R,12aS,12bR)- [ACD/Index Name]
Acide (1R,4S,5R,9S,10R,13S)-5,9,13-triméthyl-15-oxo-14-oxatétracyclo[11.3.1.01,10.04,9]heptadécane-5-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.1±6.0 kJ/mol
Flash Point: 174.6±22.2 °C
Index of Refraction: 1.550
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 126.85
ACD/KOC (pH 5.5): 626.48
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 2.00
ACD/KOC (pH 7.4): 9.90
Polar Surface Area: 64 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 282.6±5.0 cm3

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