ChemSpider 2D Image | Methyl (1S,2R,3R,4S,5R)-2,3,4-triacetoxy-5-{[(2E)-3-(3,4-diacetoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate | C27H30O14

Methyl (1S,2R,3R,4S,5R)-2,3,4-triacetoxy-5-{[(2E)-3-(3,4-diacetoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate

  • Molecular FormulaC27H30O14
  • Average mass578.519 Da
  • Monoisotopic mass578.163574 Da
  • ChemSpider ID10061716

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,3R,4S,5R)-2,3,4-Triacétoxy-5-{[(2E)-3-(3,4-diacétoxyphényl)-2-propenoyl]oxy}cyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2,3,4-tris(acetyloxy)-5-[[(2E)-3-[3,4-bis(acetyloxy)phenyl]-1-oxo-2-propen-1-yl]oxy]-, methyl ester, (1S,2R,3R,4S,5R)- [ACD/Index Name]
Methyl (1S,2R,3R,4S,5R)-2,3,4-triacetoxy-5-{[(2E)-3-(3,4-diacetoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(1S,2R,3R,4S,5R)-2,3,4-triacetoxy-5-{[(2E)-3-(3,4-diacetoxyphenyl)-2-propenoyl]oxy}cyclohexancarboxylat [German] [ACD/IUPAC Name]
959578-14-4 [RN]
methyl (1S,2R,3R,4S,5R)-2,3,4-triacetyloxy-5-[3-(3,4-diacetyloxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
methyl (1S,2R,3R,4S,5R)-2,3,4-tris(acetyloxy)-5-((3-(3,4-bis(acetyloxy)phenyl)acryloyl)oxy)cyclohexanecarboxylate (en)

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

ZINC04273422 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 636.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 266.8±31.5 °C
Index of Refraction: 1.541
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.85
ACD/KOC (pH 5.5): 395.71
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.85
ACD/KOC (pH 7.4): 395.71
Polar Surface Area: 184 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 428.9±5.0 cm3

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