ChemSpider 2D Image | (3aR,14R,14aR)-6,7,8-Trimethoxy-3-oxo-1,3,3a,4,14,14a-hexahydrobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-14-yl (2Z)-2-methyl-2-butenoate | C27H28O9

(3aR,14R,14aR)-6,7,8-Trimethoxy-3-oxo-1,3,3a,4,14,14a-hexahydrobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-14-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC27H28O9
  • Average mass496.506 Da
  • Monoisotopic mass496.173340 Da
  • ChemSpider ID24716391

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de (3aR,14R,14aR)-6,7,8-triméthoxy-3-oxo-1,3,3a,4,14,14a-hexahydrobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-14-yle [French] [ACD/IUPAC Name]
(3aR,14R,14aR)-6,7,8-Trimethoxy-3-oxo-1,3,3a,4,14,14a-hexahydrobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-14-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3aR,14R,14aR)-6,7,8-Trimethoxy-3-oxo-1,3,3a,4,14,14a-hexahydrobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-14-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3aR,14R,14aR)-1,3,3a,4,14,14a-hexahydro-6,7,8-trimethoxy-3-oxobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-14-yl ester, (2Z)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516305/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 673.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 287.1±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 488.62
ACD/KOC (pH 5.5): 2926.66
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 488.62
ACD/KOC (pH 7.4): 2926.66
Polar Surface Area: 99 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 365.7±5.0 cm3

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