ChemSpider 2D Image | 2-Methyl-2-propanyl (4a'S,5'S,10b'S)-7'-hydroxy-5'-methyl-5'-(4-methylpentyl)-4a',10b'-dihydro-1H,4'H,5'H-spiro[azetidine-3,3'-pyrano[3,2-c]chromene]-1-carboxylate | C26H39NO5

2-Methyl-2-propanyl (4a'S,5'S,10b'S)-7'-hydroxy-5'-methyl-5'-(4-methylpentyl)-4a',10b'-dihydro-1H,4'H,5'H-spiro[azetidine-3,3'-pyrano[3,2-c]chromene]-1-carboxylate

  • Molecular FormulaC26H39NO5
  • Average mass445.592 Da
  • Monoisotopic mass445.282837 Da
  • ChemSpider ID68724957

  • 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'-hydroxy-5'-methyl-5'-(4-methylpentyl)-4a',10b'-dihydro-1H,4'H,5'H-spiro[azetidine-3,3'-pyrano[3,2-c]chromene]-1-carboxylate [ACD/IUPAC Name]
Spiro[azetidine-3,3'(4'H)-[2H,5H]pyrano[3,2-c][1]benzopyran]-1-carboxylic acid, 4'a,10'b-dihydro-7'-hydroxy-5'-methyl-5'-(4-methylpentyl)-, 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: 1.2±0.1 g/cm3
Boiling Point: 539.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 280.1±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7361.00
ACD/KOC (pH 5.5): 20395.13
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7279.84
ACD/KOC (pH 7.4): 20170.28
Polar Surface Area: 68 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 380.9±5.0 cm3

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