ChemSpider 2D Image | 2-Methyl-2-propanyl (4a'S,5'S,10b'S)-8'-hydroxy-5'-methyl-5'-(4-methylpentyl)-4a',10b'-dihydro-4H,4'H,5'H-spiro[1,4-oxazinane-2,3'-pyrano[3,2-c]chromene]-4-carboxylate | C27H41NO6

2-Methyl-2-propanyl (4a'S,5'S,10b'S)-8'-hydroxy-5'-methyl-5'-(4-methylpentyl)-4a',10b'-dihydro-4H,4'H,5'H-spiro[1,4-oxazinane-2,3'-pyrano[3,2-c]chromene]-4-carboxylate

  • Molecular FormulaC27H41NO6
  • Average mass475.617 Da
  • Monoisotopic mass475.293396 Da
  • ChemSpider ID60575164

  • defined stereocentres - 3 of 4 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)-8'-hydroxy-5'-methyl-5'-(4-methylpentyl)-4a',10b'-dihydro-4H,4'H,5'H-spiro[1,4-oxazinane-2,3'-pyrano[3,2-c]chromene]-4-carboxylate [ACD/IUPAC Name]
Spiro[morpholine-2,3'(4'H)-[2H,5H]pyrano[3,2-c][1]benzopyran]-4-carboxylic acid, 4'a,10'b-dihydro-8'-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: 584.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 307.5±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22028.80
ACD/KOC (pH 5.5): 44698.10
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21893.03
ACD/KOC (pH 7.4): 44422.60
Polar Surface Area: 77 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 403.0±5.0 cm3

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