ChemSpider 2D Image | 3-{5-[(2S,3S,4R)-3,4-Dihydroxy-4-methyl-5-oxotetrahydro-2-furanyl]-2-hydroxy-4-methoxyphenyl}propanoic acid | C15H18O8

3-{5-[(2S,3S,4R)-3,4-Dihydroxy-4-methyl-5-oxotetrahydro-2-furanyl]-2-hydroxy-4-methoxyphenyl}propanoic acid

  • Molecular FormulaC15H18O8
  • Average mass326.299 Da
  • Monoisotopic mass326.100159 Da
  • ChemSpider ID33823566
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

3-{5-[(2S,3S,4R)-3,4-Dihydroxy-4-methyl-5-oxotetrahydro-2-furanyl]-2-hydroxy-4-methoxyphenyl}propanoic acid [ACD/IUPAC Name]
3-{5-[(2S,3S,4R)-3,4-Dihydroxy-4-methyl-5-oxotetrahydro-2-furanyl]-2-hydroxy-4-methoxyphenyl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{5-[(2S,3S,4R)-3,4-dihydroxy-4-méthyl-5-oxotétrahydro-2-furanyl]-2-hydroxy-4-méthoxyphényl}propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-hydroxy-4-methoxy-5-[(2S,3S,4R)-tetrahydro-3,4-dihydroxy-4-methyl-5-oxo-2-furanyl]- [ACD/Index Name]
[1212148-58-7]
1212148-58-7 [RN]
MFCD23103614
Secodihydro-hydramicromelin B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 580.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 216.6±23.6 °C
Index of Refraction: 1.617
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.78
ACD/LogD (pH 7.4): -3.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 219.2±3.0 cm3

Click to predict properties on the Chemicalize site






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