ChemSpider 2D Image | (3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-Octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate | C40H58O4

(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-Octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate

  • Molecular FormulaC40H58O4
  • Average mass602.886 Da
  • Monoisotopic mass602.433533 Da
  • ChemSpider ID9631054

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2E)-3-(4-Hydroxy-3-méthoxyphényl)acrylate de (3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octaméthyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picényle [French] [ACD/IUPAC Name]
(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-Octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate [ACD/IUPAC Name]
(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-Octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenyl-(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-eicosahydro-4,4,6a,8a,11,11,12b,14b-octamethyl-3-picenyl ester, (2E)- [ACD/Index Name]
(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-eicosahydro-4,4,6a,8a,11,11,12b,14b-octamethyl-3-picenyl ester, (2E)-
3-β-E-Feruloyltaraxerol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL445175/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 649.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 188.6±25.0 °C
Index of Refraction: 1.570
Molar Refractivity: 178.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 13.18
ACD/LogD (pH 5.5): 11.97
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 56 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 544.4±5.0 cm3

Click to predict properties on the Chemicalize site


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