ChemSpider 2D Image | 3-{(3R,4a'R,5'R,10b'R)-5'-Methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]-4a',10b'-dihydro-4'H,5'H-spiro[piperidine-3,3'-pyrano[3,2-c]chromen]-5'-yl}propanoic acid | C31H39NO5

3-{(3R,4a'R,5'R,10b'R)-5'-Methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]-4a',10b'-dihydro-4'H,5'H-spiro[piperidine-3,3'-pyrano[3,2-c]chromen]-5'-yl}propanoic acid

  • Molecular FormulaC31H39NO5
  • Average mass505.645 Da
  • Monoisotopic mass505.282837 Da
  • ChemSpider ID68645885

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-{(3R,4a'R,5'R,10b'R)-5'-Methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]-4a',10b'-dihydro-4'H,5'H-spiro[piperidine-3,3'-pyrano[3,2-c]chromen]-5'-yl}propanoic acid [ACD/IUPAC Name]
Spiro[piperidine-3,3'(4'H)-[2H,5H]pyrano[3,2-c][1]benzopyran]-5'-propanoic acid, 4'a,10'b-dihydro-5'-methyl-1-[2-methyl-2-(4-methylphenyl)-1-oxopropyl]-, (3R,4'aR,5'R,10'bR)- [ACD/Index 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: 688.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 370.0±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 142.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 1910.27
ACD/KOC (pH 5.5): 3994.61
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 30.05
ACD/KOC (pH 7.4): 62.84
Polar Surface Area: 76 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 413.4±5.0 cm3

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