ChemSpider 2D Image | 2-Methyl-2-propanyl (4a'S,5'S,10b'S)-7'-(4-methoxy-4-oxobutoxy)-5'-methyl-5'-(4-methyl-3-penten-1-yl)-4a',10b'-dihydro-1H,4'H,5'H-spiro[piperidine-4,3'-pyrano[3,2-c]chromene]-1-carboxylate | C33H49NO7

2-Methyl-2-propanyl (4a'S,5'S,10b'S)-7'-(4-methoxy-4-oxobutoxy)-5'-methyl-5'-(4-methyl-3-penten-1-yl)-4a',10b'-dihydro-1H,4'H,5'H-spiro[piperidine-4,3'-pyrano[3,2-c]chromene]-1-carboxylate

  • Molecular FormulaC33H49NO7
  • Average mass571.745 Da
  • Monoisotopic mass571.350891 Da
  • ChemSpider ID60574811

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Methyl-2-propanyl (4a'S,5'S,10b'S)-7'-(4-methoxy-4-oxobutoxy)-5'-methyl-5'-(4-methyl-3-penten-1-yl)-4a',10b'-dihydro-1H,4'H,5'H-spiro[piperidine-4,3'-pyrano[3,2-c]chromene]-1-carboxylate [ACD/IUPAC Name]
Spiro[piperidine-4,3'(4'H)-[2H,5H]pyrano[3,2-c][1]benzopyran]-1-carboxylic acid, 4'a,10'b-dihydro-7'-(4-methoxy-4-oxobutoxy)-5'-methyl-5'-(4-methyl-3-penten-1-yl)-, 1,1-dimethylethyl ester, (4a'S,5'S, 10b'S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 644.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.4±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 158.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 7.21
ACD/BCF (pH 5.5): 178015.09
ACD/KOC (pH 5.5): 199458.86
ACD/LogD (pH 7.4): 7.21
ACD/BCF (pH 7.4): 178015.09
ACD/KOC (pH 7.4): 199458.86
Polar Surface Area: 84 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 497.5±5.0 cm3

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