ChemSpider 2D Image | 1-O-({(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-[(5,5,5-~2~H_3_)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-9-yl}carbonyl)-beta-D-glucopyranuronic acid | C27H33D3O10

1-O-({(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-9-yl}carbonyl)-β-D-glucopyranuronic acid

  • Molecular FormulaC27H33D3O10
  • Average mass523.587 Da
  • Monoisotopic mass523.249695 Da
  • ChemSpider ID107443308

  • defined stereocentres - 7 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

1-O-({(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-9-yl}carbonyl)-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-({(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-9-yl}carbonyl)-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-({(6aR,10aR)-1-hydroxy-6,6-diméthyl-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tétrahydro-6H-benzo[c]chromén-9-yl}carbonyl)-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
β-D-Glucopyranuronic acid, 1-O-[[(6aR,10aR)-6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-(pentyl-5,5,5-d3)-6H-dibenzo[b,d]pyran-9-yl]carbonyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 681.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 222.5±25.0 °C
Index of Refraction: 1.621
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 5.95
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 370.9±5.0 cm3

Click to predict properties on the Chemicalize site


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