ChemSpider 2D Image | (7S,8S,8aS)-7-Hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate | C21H24O8

(7S,8S,8aS)-7-Hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate

  • Molecular FormulaC21H24O8
  • Average mass404.410 Da
  • Monoisotopic mass404.147125 Da
  • ChemSpider ID40256569

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(7S,8S,8aS)-7-Hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate [ACD/IUPAC Name]
(7S,8S,8aS)-7-Hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl-2,4-dihydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
2,4-Dihydroxy-6-méthylbenzoate de (7S,8S,8aS)-7-hydroxy-3-(2-hydroxypropyl)-7-méthyl-6-oxo-6,7,8,8a-tétrahydro-1H-isochromén-8-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-6-methyl-, (7S,8S,8aS)-6,7,8,8a-tetrahydro-7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-1H-2-benzopyran-8-yl ester [ACD/Index Name]
Pinophilin E

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

Density: 1.4±0.1 g/cm3
Boiling Point: 662.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 233.4±25.0 °C
Index of Refraction: 1.642
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.89
ACD/KOC (pH 5.5): 284.33
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 10.15
ACD/KOC (pH 7.4): 152.78
Polar Surface Area: 134 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 280.5±5.0 cm3

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