ChemSpider 2D Image | (1R,4R,5R,8R)-9-Formyl-2-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C20H28O4

(1R,4R,5R,8R)-9-Formyl-2-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID23239577

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(1R,4R,5R,8R)-9-Formyl-2-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R,8R)-9-Formyl-2-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid [ACD/IUPAC Name]
(3aR,4aR,7R,7aR)-4-formyl-8a-(hydroxymethyl)-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-8a-(hydroxymethyl)-7-methyl-3-(1-methylethyl)-, (3aR,4aR,7R,7aR)- [ACD/Index Name]
Acide (1R,4R,5R,8R)-9-formyl-2-(hydroxyméthyl)-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]
1-formyl-8-hydroxymethyl-10-isopropyl-5-methyl-(2R,5R,6R,9R)-tetracyclo[7.4.0.02,6.08,12]tridec-10-ene-9-carboxylic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 465.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.9±6.0 kJ/mol
Flash Point: 249.6±25.2 °C
Index of Refraction: 1.620
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 5.90
ACD/KOC (pH 5.5): 44.71
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 258.7±3.0 cm3

Click to predict properties on the Chemicalize site


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