ChemSpider 2D Image | (6S)-3,4,5-Tri-O-acetyl-2,6-anhydro-6-(1,4-dioxo-1,4-dihydro-2-naphthalenyl)-L-gulonic acid | C22H20O11

(6S)-3,4,5-Tri-O-acetyl-2,6-anhydro-6-(1,4-dioxo-1,4-dihydro-2-naphthalenyl)-L-gulonic acid

  • Molecular FormulaC22H20O11
  • Average mass460.388 Da
  • Monoisotopic mass460.100555 Da
  • ChemSpider ID23332080

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(6S)-3,4,5-Tri-O-acetyl-2,6-anhydro-6-(1,4-dioxo-1,4-dihydro-2-naphthalenyl)-L-gulonic acid [ACD/IUPAC Name]
(6S)-3,4,5-Tri-O-acetyl-2,6-anhydro-6-(1,4-dioxo-1,4-dihydro-2-naphthalinyl)-L-gulonsäure [German] [ACD/IUPAC Name]
Acide (6S)-3,4,5-tri-O-acétyl-2,6-anhydro-6-(1,4-dioxo-1,4-dihydro-2-naphtalényl)-L-gulonique [French] [ACD/IUPAC Name]
L-Gulonic acid, 2,6-anhydro-6-C-(1,4-dihydro-1,4-dioxo-2-naphthalenyl)-, triacetate, (6S)- [ACD/Index Name]
(2S,3S,4R,5S,6S)-3,4,5-triacetoxy-6-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)-tetrahydro-2H-pyran-2-carboxylic acid
(6S)-3,4,5-tri-O-acetyl-2,6-anhydro-6-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-gulonic acid
CHEMBL462015
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462015/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 614.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 211.0±25.0 °C
Index of Refraction: 1.590
Molar Refractivity: 105.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.68
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 312.6±5.0 cm3

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