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Search term: ZCPLBHZTIUDJKV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Methyl {(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenyl-2,4-hexadien-2-yl]-1,2-dioxan-3-yl}acetate | C21H28O4

Methyl {(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenyl-2,4-hexadien-2-yl]-1,2-dioxan-3-yl}acetate

  • Molecular FormulaC21H28O4
  • Average mass344.445 Da
  • Monoisotopic mass344.198761 Da
  • ChemSpider ID24698286

  • 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

{(3S,4R,6R)-4,6-Diméthyl-6-[(2E,4E)-6-phényl-2,4-hexadién-2-yl]-1,2-dioxan-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, 4,6-dimethyl-6-[(1E,3E)-1-methyl-5-phenyl-1,3-pentadien-1-yl]-, methyl ester, (3S,4R,6R)- [ACD/Index Name]
Methyl {(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenyl-2,4-hexadien-2-yl]-1,2-dioxan-3-yl}acetate [ACD/IUPAC Name]
Methyl-{(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenyl-2,4-hexadien-2-yl]-1,2-dioxan-3-yl}acetat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478093/
methyl capucinoate A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 418.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 178.7±25.7 °C
Index of Refraction: 1.507
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4722.63
ACD/KOC (pH 5.5): 14844.78
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4722.63
ACD/KOC (pH 7.4): 14844.78
Polar Surface Area: 45 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 332.4±3.0 cm3

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