ChemSpider 2D Image | (2S,3S,4S,5R)-6-{4-[(2S)-2-Amino-2-carboxyethyl]-2-methoxyphenoxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) | C16H21NO10

(2S,3S,4S,5R)-6-{4-[(2S)-2-Amino-2-carboxyethyl]-2-methoxyphenoxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)

  • Molecular FormulaC16H21NO10
  • Average mass387.339 Da
  • Monoisotopic mass387.116547 Da
  • ChemSpider ID68024430

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2S,3S,4S,5R)-6-{4-[(2S)-2-Amino-2-carboxyethyl]-2-methoxyphenoxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3S,4S,5R)-6-{4-[(2S)-2-Amino-2-carboxyethyl]-2-methoxyphenoxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2S,3S,4S,5R)-6-{4-[(2S)-2-amino-2-carboxyéthyl]-2-méthoxyphénoxy}-3,4,5-trihydroxytétrahydro-2H-pyrane-2-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]
D-Glucopyranosiduronic acid, 4-[(2S)-2-amino-2-carboxyethyl]-2-methoxyphenyl [ACD/Index Name]
3-O-Methyl-L-DOPA 4-Glucuronide
52583-26-3 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 689.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 371.1±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.37
ACD/LogD (pH 5.5): -5.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 89.6±3.0 dyne/cm
Molar Volume: 242.2±3.0 cm3

Click to predict properties on the Chemicalize site


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