ChemSpider 2D Image | (6R,7R,8R)-3-Hydroxy-1,2,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl 2-methylpropanoate | C26H32O8

(6R,7R,8R)-3-Hydroxy-1,2,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl 2-methylpropanoate

  • Molecular FormulaC26H32O8
  • Average mass472.527 Da
  • Monoisotopic mass472.209717 Da
  • ChemSpider ID30787803

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7R,8R)-3-Hydroxy-1,2,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl 2-methylpropanoate [ACD/IUPAC Name]
(6R,7R,8R)-3-Hydroxy-1,2,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (6R,7R,8R)-3-hydroxy-1,2,13-triméthoxy-6,7-diméthyl-5,6,7,8-tétrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (6R,7R,8R)-5,6,7,8-tetrahydro-3-hydroxy-1,2,13-trimethoxy-6,7-dimethylbenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL2385093/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 198.7±25.0 °C
Index of Refraction: 1.586
Molar Refractivity: 124.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1534.55
ACD/KOC (pH 5.5): 6638.85
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1504.70
ACD/KOC (pH 7.4): 6509.71
Polar Surface Area: 93 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 369.8±5.0 cm3

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