ChemSpider 2D Image | 4-({(1R,2S,3S,4R)-4-(Chloromethyl)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]cyclohexyl}oxy)-4-oxobutanoic acid | C20H31ClO7

4-({(1R,2S,3S,4R)-4-(Chloromethyl)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]cyclohexyl}oxy)-4-oxobutanoic acid

  • Molecular FormulaC20H31ClO7
  • Average mass418.909 Da
  • Monoisotopic mass418.175842 Da
  • ChemSpider ID28637720

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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Natural Product Updates

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

4-({(1R,2S,3S,4R)-4-(Chlormethyl)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]cyclohexyl}oxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
4-({(1R,2S,3S,4R)-4-(Chloromethyl)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]cyclohexyl}oxy)-4-oxobutanoic acid [ACD/IUPAC Name]
Acide 4-({(1R,2S,3S,4R)-4-(chlorométhyl)-4-hydroxy-2-méthoxy-3-[(2R,3R)-2-méthyl-3-(3-méthyl-2-butén-1-yl)-2-oxiranyl]cyclohexyl}oxy)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]cyclohexyl] ester [ACD/Index Name]
ligerin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 557.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 291.0±30.1 °C
Index of Refraction: 1.531
Molar Refractivity: 103.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 37.01
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 334.5±5.0 cm3

Click to predict properties on the Chemicalize site


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