ChemSpider 2D Image | (6S,7S)-7-Hydroxy-3-[(1E)-3-hydroxy-1-propen-1-yl]-7-methyl-8-oxo-5,6,7,8-tetrahydro-1H-isochromen-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate | C22H24O8

(6S,7S)-7-Hydroxy-3-[(1E)-3-hydroxy-1-propen-1-yl]-7-methyl-8-oxo-5,6,7,8-tetrahydro-1H-isochromen-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate

  • Molecular FormulaC22H24O8
  • Average mass416.421 Da
  • Monoisotopic mass416.147125 Da
  • ChemSpider ID23340711
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6S,7S)-7-Hydroxy-3-[(1E)-3-hydroxy-1-propen-1-yl]-7-methyl-8-oxo-5,6,7,8-tetrahydro-1H-isochromen-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate [ACD/IUPAC Name]
(6S,7S)-7-Hydroxy-3-[(1E)-3-hydroxy-1-propen-1-yl]-7-methyl-8-oxo-5,6,7,8-tetrahydro-1H-isochromen-6-yl-2-hydroxy-4-methoxy-6-methylbenzoat [German] [ACD/IUPAC Name]
2-Hydroxy-4-méthoxy-6-méthylbenzoate de (6S,7S)-7-hydroxy-3-[(1E)-3-hydroxy-1-propén-1-yl]-7-méthyl-8-oxo-5,6,7,8-tétrahydro-1H-isochromén-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, (6S,7S)-5,6,7,8-tetrahydro-7-hydroxy-3-[(1E)-3-hydroxy-1-propen-1-yl]-7-methyl-8-oxo-1H-2-benzopyran-6-yl ester [ACD/Index Name]
(6S,7S)-7-hydroxy-3-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methyl-8-oxo-5,6,7,8-tetrahydro-1H-isochromen-6-yl 2-hydroxy-4-methoxy-6-methylbenzoate
CHEMBL458178
Kasanosin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 668.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 233.8±25.0 °C
Index of Refraction: 1.630
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.49
ACD/KOC (pH 5.5): 508.13
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 24.32
ACD/KOC (pH 7.4): 290.76
Polar Surface Area: 123 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 297.3±5.0 cm3

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