ChemSpider 2D Image | Dimethyl (4R,8S)-4a,8a-bis(hydroxymethyl)-4,8-bis(4-methoxyphenyl)-1,5-dimethyl-1,4,4a,4b,5,8,8a,8b-octahydropyrido[2',3':3,4]cyclobuta[1,2-b]pyridine-3,7-dicarboxylate | C32H38N2O8

Dimethyl (4R,8S)-4a,8a-bis(hydroxymethyl)-4,8-bis(4-methoxyphenyl)-1,5-dimethyl-1,4,4a,4b,5,8,8a,8b-octahydropyrido[2',3':3,4]cyclobuta[1,2-b]pyridine-3,7-dicarboxylate

  • Molecular FormulaC32H38N2O8
  • Average mass578.653 Da
  • Monoisotopic mass578.262817 Da
  • ChemSpider ID9203427
  • defined stereocentres - 2 of 6 defined stereocentres


More details:






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

(4R,8S)-4a,8a-Bis(hydroxyméthyl)-4,8-bis(4-méthoxyphényl)-1,5-diméthyl-1,4,4a,4b,5,8,8a,8b-octahydropyrido[2',3':3,4]cyclobuta[1,2-b]pyridine-3,7-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Cyclobuta[1,2-b:3,4-b']dipyridine-3,7-dicarboxylic acid, 1,4,4a,4b,5,8,8a,8b-octahydro-4a,8a-bis(hydroxymethyl)-4,8-bis(4-methoxyphenyl)-1,5-dimethyl-, dimethyl ester, (4R,8S)- [ACD/Index Name]
Dimethyl (4R,8S)-4a,8a-bis(hydroxymethyl)-4,8-bis(4-methoxyphenyl)-1,5-dimethyl-1,4,4a,4b,5,8,8a,8b-octahydropyrido[2',3':3,4]cyclobuta[1,2-b]pyridine-3,7-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(4R,8S)-4a,8a-bis(hydroxymethyl)-4,8-bis(4-methoxyphenyl)-1,5-dimethyl-1,4,4a,4b,5,8,8a,8b-octahydropyrido[2',3':3,4]cyclobuta[1,2-b]pyridin-3,7-dicarboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 709.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 382.6±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 154.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 173.13
ACD/KOC (pH 5.5): 1322.17
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.32
ACD/KOC (pH 7.4): 1583.26
Polar Surface Area: 118 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 457.9±3.0 cm3

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