ChemSpider 2D Image | (1S,2S,3S,4S)-1-[(2S,4aR,6S,7R,8R,8aS)-7,8-Dihydroxy-6-methoxyhexahydropyrano[3,2-d][1,3]dioxin-2-yl]-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-1,2,4,5-penta netetrol | C19H34O16

(1S,2S,3S,4S)-1-[(2S,4aR,6S,7R,8R,8aS)-7,8-Dihydroxy-6-methoxyhexahydropyrano[3,2-d][1,3]dioxin-2-yl]-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-1,2,4,5-penta netetrol

  • Molecular FormulaC19H34O16
  • Average mass518.464 Da
  • Monoisotopic mass518.184692 Da
  • ChemSpider ID9493290

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1S,2S,3S,4S)-1-[(2S,4aR,6S,7R,8R,8aS)-7,8-Dihydroxy-6-methoxyhexahydropyrano[3,2-d][1,3]dioxin-2-yl]-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-1,2,4,5-penta netetrol [ACD/IUPAC Name]
(1S,2S,3S,4S)-1-[(2S,4aR,6S,7R,8R,8aS)-7,8-Dihydroxy-6-méthoxyhexahydropyrano[3,2-d][1,3]dioxin-2-yl]-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-1,2,4,5-penta netétrol [French] [ACD/IUPAC Name]
(1S,2S,3S,4S)-1-[(2S,4aR,6S,7R,8R,8aS)-7,8-Dihydroxy-6-methoxyhexahydropyrano[3,2-d][1,3]dioxin-2-yl]-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-1,2,4,5-penta ntetrol [German] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 938.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.9±6.0 kJ/mol
Flash Point: 521.1±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 109.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -4.77
ACD/LogD (pH 5.5): -4.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 258 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 101.9±5.0 dyne/cm
Molar Volume: 303.5±5.0 cm3

Click to predict properties on the Chemicalize site


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