ChemSpider 2D Image | (1S,4aR,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-hydroxy-3,5-dimethoxybenzoate | C24H32O13

(1S,4aR,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-hydroxy-3,5-dimethoxybenzoate

  • Molecular FormulaC24H32O13
  • Average mass528.503 Da
  • Monoisotopic mass528.184265 Da
  • ChemSpider ID28425544

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aR,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-hydroxy-3,5-dimethoxybenzoate [ACD/IUPAC Name]
(1S,4aR,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl-4-hydroxy-3,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-diméthoxybenzoate de (1S,4aR,5R,7S,7aS)-1-(β-D-glucopyranosyloxy)-7-hydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3,5-dimethoxy-, (1S,4aR,5R,7S,7aS)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methylcyclopenta[c]pyran-5-yl ester [ACD/Index Name]
[144049-72-9] [RN]
144049-72-9 [RN]
6-O-Syringoylajugol
MFCD20274712

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

Density: 1.5±0.1 g/cm3
Boiling Point: 762.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 256.4±26.4 °C
Index of Refraction: 1.641
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.12
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.70
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.00
Polar Surface Area: 194 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 80.7±5.0 dyne/cm
Molar Volume: 342.3±5.0 cm3

Click to predict properties on the Chemicalize site


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