ChemSpider 2D Image | 2-[(3S,3aR,5R,8R,8aS)-3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydro-5-azulenyl]-2-propanyl beta-D-glucopyranoside | C21H36O10

2-[(3S,3aR,5R,8R,8aS)-3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydro-5-azulenyl]-2-propanyl β-D-glucopyranoside

  • Molecular FormulaC21H36O10
  • Average mass448.504 Da
  • Monoisotopic mass448.230835 Da
  • ChemSpider ID24534181

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,3aS,4R,7R,8aR)-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-decahydroazulen-2-one
(1S,3aS,4R,7R,8aR)-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-hexahydro-3H-azulen-2-one
126054-77-1 [RN]
2(1H)-Azulenone, 7-[1-(β-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-, (1S,3aS,4R,7R,8aR)- [ACD/Index Name]
2-[(3S,3aR,5R,8R,8aS)-3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydro-5-azulenyl]-2-propanyl β-D-glucopyranoside [ACD/IUPAC Name]
2-[(3S,3aR,5R,8R,8aS)-3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydro-5-azulenyl]-2-propanyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-[(3S,3aR,5R,8R,8aS)-3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydroazulen-5-yl]propan-2-yl β-D-glucopyranoside
β-D-Glucopyranoside de 2-[(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxyméthyl)-3-méthyl-2-oxodécahydro-5-azulényl]-2-propanyle [French] [ACD/IUPAC Name]
(1S,3aS,4R,7R,8aR)-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)octahydroazulen-2(1H)-one
(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 684.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.9±6.0 kJ/mol
Flash Point: 234.1±25.0 °C
Index of Refraction: 1.600
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -3.63
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 313.8±5.0 cm3

Click to predict properties on the Chemicalize site


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