ChemSpider 2D Image | (5S)-5-{1-[(1E,3R)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-1-penten-3-yl]-1H-tetrazol-5-yl}-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline | C26H29Cl2N5O3

(5S)-5-{1-[(1E,3R)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-1-penten-3-yl]-1H-tetrazol-5-yl}-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline

  • Molecular FormulaC26H29Cl2N5O3
  • Average mass530.446 Da
  • Monoisotopic mass529.164734 Da
  • ChemSpider ID1405519

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5S)-5-{1-[(1E,3R)-1-(2,4-Dichlorophényl)-4,4-diméthyl-1-pentén-3-yl]-1H-tétrazol-5-yl}-4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléine [French] [ACD/IUPAC Name]
(5S)-5-{1-[(1E,3R)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-1-penten-3-yl]-1H-tetrazol-5-yl}-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline [ACD/IUPAC Name]
(5S)-5-{1-[(1E,3R)-1-(2,4-Dichlorphenyl)-4,4-dimethyl-1-penten-3-yl]-1H-tetrazol-5-yl}-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin [German] [ACD/IUPAC Name]
1,3-Dioxolo[4,5-g]isoquinoline, 5-[1-[(1R,2E)-3-(2,4-dichlorophenyl)-1-(1,1-dimethylethyl)-2-propen-1-yl]-1H-tetrazol-5-yl]-5,6,7,8-tetrahydro-4-methoxy-6-methyl-, (5S)- [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: 678.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 364.1±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 139.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 3712.52
ACD/KOC (pH 5.5): 11294.70
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5269.40
ACD/KOC (pH 7.4): 16031.24
Polar Surface Area: 75 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 382.9±7.0 cm3

Click to predict properties on the Chemicalize site


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