ChemSpider 2D Image | (5R,5aR,8aS,9S)-9-{[4-(Dimethylamino)benzyl]amino}-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one | C31H34N2O7

(5R,5aR,8aS,9S)-9-{[4-(Dimethylamino)benzyl]amino}-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 FormulaC31H34N2O7
  • Average mass546.611 Da
  • Monoisotopic mass546.236572 Da
  • ChemSpider ID30656691

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5R,5aR,8aS,9S)-9-{[4-(Dimethylamino)benzyl]amino}-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,9S)-9-{[4-(Dimethylamino)benzyl]amino}-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,9S)-9-{[4-(Diméthylamino)benzyl]amino}-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-(dimethylamino)phenyl]methyl]amino]-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aS,9S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 699.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 376.8±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 148.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 2.93
ACD/KOC (pH 5.5): 20.19
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 128.63
ACD/KOC (pH 7.4): 885.99
Polar Surface Area: 88 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 410.1±5.0 cm3

Click to predict properties on the Chemicalize site


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