ChemSpider 2D Image | (3a'R,4a'S,7a'S,8a'S)-Hexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f][1,3]benzodioxole-6',1''-cyclohexane]-4',8'-diyl (2E,2'E)bis[3-(4-hydroxy-3-methoxyphenyl)acrylate] | C38H44O12

(3a'R,4a'S,7a'S,8a'S)-Hexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f][1,3]benzodioxole-6',1''-cyclohexane]-4',8'-diyl (2E,2'E)bis[3-(4-hydroxy-3-methoxyphenyl)acrylate]

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID23130113
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3a'R,4a'S,7a'S,8a'S)-Hexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f][1,3]benzodioxole-6',1''-cyclohexane]-4',8'-diyl (2E,2'E)bis[3-(4-hydroxy-3-methoxyphenyl)acrylate] [ACD/IUPAC Name]
(3a'R,4a'S,7a'S,8a'S)-hexahydrodispiro[cyclohexane-1,2'-benzo[1,2-d:4,5-d']bis[1,3]dioxole-6',1''-cyclohexane]-4',8'-diyl (2E,2'E)bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate]
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (3a'R,4a'S,7a'S,8a'S)-hexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f][1,3]benzodioxole-6',1''-cyclohexane]-4',8'-diyl ester, (2E,2'E)- [ACD/Index Name]
8'-[2-(4-hydroxy-3-methoxyphenyl)-(E)-1-ethenylcarbonyloxy]dispiro[cyclohexane-1,2'-perhydro[1,3]dioxolo[4',5':4,5]benzo[d][1,3]dioxole-6',1''-cyclohexane]-4-yl 3-(4-hydroxy-3-methoxyphenyl)-(E)-2-propenoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 826.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.3±3.0 kJ/mol
Flash Point: 254.9±27.8 °C
Index of Refraction: 1.629
Molar Refractivity: 178.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 64504.55
ACD/KOC (pH 5.5): 96442.87
ACD/LogD (pH 7.4): 6.63
ACD/BCF (pH 7.4): 63881.08
ACD/KOC (pH 7.4): 95510.70
Polar Surface Area: 148 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 65.2±5.0 dyne/cm
Molar Volume: 502.3±5.0 cm3

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