ChemSpider 2D Image | (5R,6S,7S)-13,14-Dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl (2Z)-2-methyl-2-butenoate | C27H30O8

(5R,6S,7S)-13,14-Dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC27H30O8
  • Average mass482.522 Da
  • Monoisotopic mass482.194061 Da
  • ChemSpider ID24703850

  • 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 (5R,6S,7S)-13,14-diméthoxy-6,7-diméthyl-5,6,7,8-tétrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yle [French] [ACD/IUPAC Name]
(5R,6S,7S)-13,14-Dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(5R,6S,7S)-13,14-Dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (5R,6S,7S)-5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-1,3-benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, (2Z)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL489960/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 258.0±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 126.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18998.55
ACD/KOC (pH 5.5): 40206.32
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18998.55
ACD/KOC (pH 7.4): 40206.32
Polar Surface Area: 82 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 368.4±5.0 cm3

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