ChemSpider 2D Image | (5R,5aR,8aS,9R)-9-(4-{[4-(2-Methyl-2-butanyl)phenoxy]methyl}-1H-1,2,3-triazol-1-yl)-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one | C36H39N3O8

(5R,5aR,8aS,9R)-9-(4-{[4-(2-Methyl-2-butanyl)phenoxy]methyl}-1H-1,2,3-triazol-1-yl)-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

  • Molecular FormulaC36H39N3O8
  • Average mass641.710 Da
  • Monoisotopic mass641.273743 Da
  • ChemSpider ID129222550

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5R,5aR,8aS,9R)-9-(4-{[4-(2-Methyl-2-butanyl)phenoxy]methyl}-1H-1,2,3-triazol-1-yl)-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-on [German] [ACD/IUPAC Name]
(5R,5aR,8aS,9R)-9-(4-{[4-(2-Methyl-2-butanyl)phenoxy]methyl}-1H-1,2,3-triazol-1-yl)-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one [ACD/IUPAC Name]
(5R,5aR,8aS,9R)-9-(4-{[4-(2-Méthyl-2-butanyl)phénoxy]méthyl}-1H-1,2,3-triazol-1-yl)-5-(3,4,5-triméthoxyphényl)-5,8,8a,9-tétrahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-6(5aH)-one [French] [ACD/IUPAC Name]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[4-[[4-(1,1-dimethylpropyl)phenoxy]methyl]-1H-1,2,3-triazol-1-yl]-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aS,9R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 778.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.3±3.0 kJ/mol
Flash Point: 424.9±35.7 °C
Index of Refraction: 1.639
Molar Refractivity: 170.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5493.56
ACD/KOC (pH 5.5): 16541.69
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5493.56
ACD/KOC (pH 7.4): 16541.69
Polar Surface Area: 112 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 474.3±7.0 cm3

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