ChemSpider 2D Image | (7S,8S,8aS)-8-Hydroxy-3-[(1E)-3-hydroxy-1-propen-1-yl]-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate | C21H22O8

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

  • Molecular FormulaC21H22O8
  • Average mass402.395 Da
  • Monoisotopic mass402.131470 Da
  • ChemSpider ID40256568

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 695.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 246.9±25.0 °C
Index of Refraction: 1.663
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.31
ACD/KOC (pH 5.5): 196.77
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 5.36
ACD/KOC (pH 7.4): 93.31
Polar Surface Area: 134 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 76.1±5.0 dyne/cm
Molar Volume: 273.2±5.0 cm3

Click to predict properties on the Chemicalize site


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