ChemSpider 2D Image | Dimethyl (1S,3R,3aS,6aR)-3a-(3-methoxy-3-oxopropyl)-6-oxooctahydro-1,3-pentalenedicarboxylate | C16H22O7

Dimethyl (1S,3R,3aS,6aR)-3a-(3-methoxy-3-oxopropyl)-6-oxooctahydro-1,3-pentalenedicarboxylate

  • Molecular FormulaC16H22O7
  • Average mass326.342 Da
  • Monoisotopic mass326.136566 Da
  • ChemSpider ID58842469

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3R,3aS,6aR)-3a-(3-Méthoxy-3-oxopropyl)-6-oxooctahydro-1,3-pentalènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1,3-Pentalenedicarboxylic acid, octahydro-3a-(3-methoxy-3-oxopropyl)-6-oxo-, dimethyl ester, (1S,3R,3aS,6aR)- [ACD/Index Name]
Dimethyl (1S,3R,3aS,6aR)-3a-(3-methoxy-3-oxopropyl)-6-oxooctahydro-1,3-pentalenedicarboxylate [ACD/IUPAC Name]
Dimethyl-(1S,3R,3aS,6aR)-3a-(3-methoxy-3-oxopropyl)-6-oxooctahydro-1,3-pentalendicarboxylat [German] [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: 419.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 183.2±26.0 °C
Index of Refraction: 1.498
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.30
ACD/KOC (pH 5.5): 98.95
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.30
ACD/KOC (pH 7.4): 98.95
Polar Surface Area: 96 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 263.5±3.0 cm3

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