ChemSpider 2D Image | Methyl 5-({[(3S,11E)-16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}methyl)-2-furoate | C25H28O8

Methyl 5-({[(3S,11E)-16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}methyl)-2-furoate

  • Molecular FormulaC25H28O8
  • Average mass456.485 Da
  • Monoisotopic mass456.178406 Da
  • ChemSpider ID21834966

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Furancarboxylic acid, 5-[[[(3S,11E)-3,4,5,6,7,8,9,10-octahydro-16-hydroxy-3-methyl-1,7-dioxo-1H-2-benzoxacyclotetradecin-14-yl]oxy]methyl]-, methyl ester [ACD/Index Name]
5-({[(3S,11E)-16-Hydroxy-3-méthyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotétradécin-14-yl]oxy}méthyl)-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-({[(3S,11E)-16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}methyl)-2-furoate [ACD/IUPAC Name]
Methyl-5-({[(3S,11E)-16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}methyl)-2-furoat [German] [ACD/IUPAC Name]
5-(4-Hydroxy-7-methyl-5,11-dioxo-7,8,9,10,11,12,13,14-octahydro-5H-6-oxa-benzocyclotetradecen-2-yloxymethyl)-furan-2-carboxylic acid methyl ester
methyl 5-[((3S)-16-hydroxy-3-methyl-1,7-dioxo-2,3,4,5,6,8,9,10-octahydrobenzo[3,4-a][14]annulen-14-yloxy)methyl]furan-2-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 679.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 364.8±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 118.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1351.72
ACD/KOC (pH 5.5): 6028.67
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 530.21
ACD/KOC (pH 7.4): 2364.73
Polar Surface Area: 112 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 379.3±3.0 cm3

Click to predict properties on the Chemicalize site


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