ChemSpider 2D Image | (2S,3R,3aR,4'Z,5R,6S)-8-Hydroxy-4'-(1-hydroxy-2-methyloctylidene)-1',3,5,6,7-pentamethyl-3,3a,5,6-tetrahydro-3'H,5'H-spiro[pyrano[2,3,4-de]chromene-2,2'-pyrrolidine]-3',5'-dione | C28H39NO6

(2S,3R,3aR,4'Z,5R,6S)-8-Hydroxy-4'-(1-hydroxy-2-methyloctylidene)-1',3,5,6,7-pentamethyl-3,3a,5,6-tetrahydro-3'H,5'H-spiro[pyrano[2,3,4-de]chromene-2,2'-pyrrolidine]-3',5'-dione

  • Molecular FormulaC28H39NO6
  • Average mass485.612 Da
  • Monoisotopic mass485.277740 Da
  • ChemSpider ID40256520

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2S,3R,3aR,4'Z,5R,6S)-8-Hydroxy-4'-(1-hydroxy-2-methyloctylidene)-1',3,5,6,7-pentamethyl-3,3a,5,6-tetrahydro-3'H,5'H-spiro[pyrano[2,3,4-de]chromene-2,2'-pyrrolidine]-3',5'-dione [ACD/IUPAC Name]
Spiro[2H-pyrano[2,3,4-de]-1-benzopyran-2,2'-pyrrolidine]-3',5'-dione, 3,3a,5,6-tetrahydro-8-hydroxy-4'-(1-hydroxy-2-methyloctylidene)-1',3,5,6,7-pentamethyl-, (2S,3R,3aR,4'Z,5R,6S)- [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: 639.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.5±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 1218.56
ACD/KOC (pH 5.5): 2868.20
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 20.83
ACD/KOC (pH 7.4): 49.04
Polar Surface Area: 96 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 393.7±5.0 cm3

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