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 nonanoate | C32H44O9

(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 nonanoate

  • Molecular FormulaC32H44O9
  • Average mass572.686 Da
  • Monoisotopic mass572.298523 Da
  • ChemSpider ID29398772

  • 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 nonanoate [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-nonanoat [German] [ACD/IUPAC Name]
Nonanoate 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]
Nonanoic acid, (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]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 205.5±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 153.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 135427.45
ACD/KOC (pH 5.5): 164003.56
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 135427.31
ACD/KOC (pH 7.4): 164003.39
Polar Surface Area: 102 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 471.4±5.0 cm3

Click to predict properties on the Chemicalize site


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