ChemSpider 2D Image | 9-(1,3-Benzodioxol-5-yl)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one | C26H24O11

9-(1,3-Benzodioxol-5-yl)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one

  • Molecular FormulaC26H24O11
  • Average mass512.462 Da
  • Monoisotopic mass512.131836 Da
  • ChemSpider ID8567118

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

9-(1,3-Benzodioxol-5-yl)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-yl)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-yl)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]oxy}-6,7-diméthoxynaphto[2,3-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]oxy]- [ACD/Index Name]
9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
9-(1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one
90706-10-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471889/
tuberculatin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 828.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.3±3.0 kJ/mol
Flash Point: 284.4±27.8 °C
Index of Refraction: 1.681
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.56
ACD/KOC (pH 5.5): 118.90
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.56
ACD/KOC (pH 7.4): 118.90
Polar Surface Area: 142 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 335.4±3.0 cm3

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