ChemSpider 2D Image | (1S,4aS,7aS)-1-{[6-O-(4-Hydroxy-3,5-dimethoxybenzoyl)-beta-L-galactopyranosyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid | C25H28O15

(1S,4aS,7aS)-1-{[6-O-(4-Hydroxy-3,5-dimethoxybenzoyl)-β-L-galactopyranosyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid

  • Molecular FormulaC25H28O15
  • Average mass568.481 Da
  • Monoisotopic mass568.142822 Da
  • ChemSpider ID28283489

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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(1S,4aS,7aS)-1-{[6-O-(4-Hydroxy-3,5-dimethoxybenzoyl)-β-L-galactopyranosyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarbonsäure [German] [ACD/IUPAC Name]
(1S,4aS,7aS)-1-{[6-O-(4-Hydroxy-3,5-dimethoxybenzoyl)-β-L-galactopyranosyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid [ACD/IUPAC Name]
Acide (1S,4aS,7aS)-1-{[6-O-(4-hydroxy-3,5-diméthoxybenzoyl)-β-L-galactopyranosyl]oxy}-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4,7-dicarboxylique [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4,7-dicarboxylic acid, 1,4a,5,7a-tetrahydro-1-[[6-O-(4-hydroxy-3,5-dimethoxybenzoyl)-β-L-galactopyranosyl]oxy]-, (1S,4aS,7aS)- [ACD/Index Name]
TARENNINOSIDE A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 852.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.8±3.0 kJ/mol
Flash Point: 285.8±27.8 °C
Index of Refraction: 1.665
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 228 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 91.0±5.0 dyne/cm
Molar Volume: 343.9±5.0 cm3

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