ChemSpider 2D Image | (2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-8-(2-Hydroxyethyl)-2-(hydroxymethyl)-11a-methyltetradecahydro-2H-pyrano[3,2-b]pyrano[2',3':5,6]pyrano[2,3-f]oxepine-3,9-diol | C19H32O8

(2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-8-(2-Hydroxyethyl)-2-(hydroxymethyl)-11a-methyltetradecahydro-2H-pyrano[3,2-b]pyrano[2',3':5,6]pyrano[2,3-f]oxepine-3,9-diol

  • Molecular FormulaC19H32O8
  • Average mass388.453 Da
  • Monoisotopic mass388.209717 Da
  • ChemSpider ID24663807
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-8-(2-Hydroxyethyl)-2-(hydroxymethyl)-11a-methyltetradecahydro-2H-pyrano[3,2-b]pyrano[2',3':5,6]pyrano[2,3-f]oxepin-3,9-diol [German] [ACD/IUPAC Name]
(2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-8-(2-Hydroxyethyl)-2-(hydroxymethyl)-11a-methyltetradecahydro-2H-pyrano[3,2-b]pyrano[2',3':5,6]pyrano[2,3-f]oxepine-3,9-diol [ACD/IUPAC Name]
(2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-8-(2-Hydroxyéthyl)-2-(hydroxyméthyl)-11a-méthyltétradécahydro-2H-pyrano[3,2-b]pyrano[2',3':5,6]pyrano[2,3-f]oxépine-3,9-diol [French] [ACD/IUPAC Name]
D-erythro-D-allo-D-allo-Octadecitol, 3,7:6,10:9,14:13,17-tetraanhydro-2,5,8,11,12,15-hexadeoxy-10-C-methyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.9±6.0 kJ/mol
Flash Point: 331.2±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.57
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.57
Polar Surface Area: 118 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 306.7±3.0 cm3

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