ChemSpider 2D Image | [(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methyl beta-D-glucopyranosiduronic acid | C27H38O9

[(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC27H38O9
  • Average mass506.585 Da
  • Monoisotopic mass506.251587 Da
  • ChemSpider ID107443419

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
[(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-9-yl]methyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de [(6aR,10aR)-1-hydroxy-6,6-diméthyl-3-pentyl-6a,7,8,10a-tétrahydro-6H-benzo[c]chromén-9-yl]méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, [(6aR,10aR)-6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-6H-dibenzo[b,d]pyran-9-yl]methyl [ACD/Index Name]
68497-84-7 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 662.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 215.6±25.0 °C
Index of Refraction: 1.614
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.34
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 374.1±5.0 cm3

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