ChemSpider 2D Image | (E)-2-[(1S,2S,7S)-5-(Acetoxymethyl)-2-[(2E)-4-acetoxy-4-methyl-2-penten-1-yl]-2-methyl-6-oxo-7-(2-oxopropyl)-4-cyclohepten-1-yl]vinyl 3-methyl-2-butenoate | C29H40O8

(E)-2-[(1S,2S,7S)-5-(Acetoxymethyl)-2-[(2E)-4-acetoxy-4-methyl-2-penten-1-yl]-2-methyl-6-oxo-7-(2-oxopropyl)-4-cyclohepten-1-yl]vinyl 3-methyl-2-butenoate

  • Molecular FormulaC29H40O8
  • Average mass516.623 Da
  • Monoisotopic mass516.272339 Da
  • ChemSpider ID8612015

  • 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

(E)-2-[(1S,2S,7S)-5-(Acetoxymethyl)-2-[(2E)-4-acetoxy-4-methyl-2-penten-1-yl]-2-methyl-6-oxo-7-(2-oxopropyl)-4-cyclohepten-1-yl]vinyl 3-methyl-2-butenoate [ACD/IUPAC Name]
(E)-2-[(1S,2S,7S)-5-(Acetoxymethyl)-2-[(2E)-4-acetoxy-4-methyl-2-penten-1-yl]-2-methyl-6-oxo-7-(2-oxopropyl)-4-cyclohepten-1-yl]vinyl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-, (E)-2-[(1S,2S,7S)-5-[(acetyloxy)methyl]-2-[(2E)-4-(acetyloxy)-4-methyl-2-penten-1-yl]-2-methyl-6-oxo-7-(2-oxopropyl)-4-cyclohepten-1-yl]ethenyl ester [ACD/Index Name]
3-Méthyl-2-buténoate de (E)-2-[(1S,2S,7S)-5-(acétoxyméthyl)-2-[(2E)-4-acétoxy-4-méthyl-2-pentén-1-yl]-2-méthyl-6-oxo-7-(2-oxopropyl)-4-cycloheptén-1-yl]vinyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480484/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 604.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 251.7±31.5 °C
Index of Refraction: 1.511
Molar Refractivity: 141.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 592.41
ACD/KOC (pH 5.5): 3359.26
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 592.41
ACD/KOC (pH 7.4): 3359.26
Polar Surface Area: 113 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 471.7±3.0 cm3

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