ChemSpider 2D Image | (5S,6S,7S)-6-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl 4-methyl-3-nitrobenzoate | C31H33NO11

(5S,6S,7S)-6-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl 4-methyl-3-nitrobenzoate

  • Molecular FormulaC31H33NO11
  • Average mass595.594 Da
  • Monoisotopic mass595.205383 Da
  • ChemSpider ID57153326

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,6S,7S)-6-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl 4-methyl-3-nitrobenzoate [ACD/IUPAC Name]
(5S,6S,7S)-6-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl-4-methyl-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-Méthyl-3-nitrobenzoate de (5S,6S,7S)-6-hydroxy-1,2,3,13-tétraméthoxy-6,7-diméthyl-5,6,7,8-tétrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-3-nitro-, (5S,6S,7S)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl ester [ACD/Index Name]
(5S,6S,7S)-6-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl-4-methyl-3-nitrobenzoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 735.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 398.7±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 152.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2682.84
ACD/KOC (pH 5.5): 9903.39
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2682.84
ACD/KOC (pH 7.4): 9903.38
Polar Surface Area: 148 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 427.5±5.0 cm3

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