ChemSpider 2D Image | (7R,8R,8aS)-3-{(E)-2-[(2R,4R,5R)-5-sec-Butyl-4-methyl-2-propyl-1,3-dioxolan-4-yl]vinyl}-5-chloro-7,8-dihydroxy-7-methyl-1,7,8,8a-tetrahydro-6H-isochromen-6-one | C23H33ClO6

(7R,8R,8aS)-3-{(E)-2-[(2R,4R,5R)-5-sec-Butyl-4-methyl-2-propyl-1,3-dioxolan-4-yl]vinyl}-5-chloro-7,8-dihydroxy-7-methyl-1,7,8,8a-tetrahydro-6H-isochromen-6-one

  • Molecular FormulaC23H33ClO6
  • Average mass440.957 Da
  • Monoisotopic mass440.196564 Da
  • ChemSpider ID44210897

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(7R,8R,8aS)-3-{(E)-2-[(2R,4R,5R)-5-sec-Butyl-4-methyl-2-propyl-1,3-dioxolan-4-yl]vinyl}-5-chlor-7,8-dihydroxy-7-methyl-1,7,8,8a-tetrahydro-6H-isochromen-6-on [German] [ACD/IUPAC Name]
(7R,8R,8aS)-3-{(E)-2-[(2R,4R,5R)-5-sec-Butyl-4-methyl-2-propyl-1,3-dioxolan-4-yl]vinyl}-5-chloro-7,8-dihydroxy-7-methyl-1,7,8,8a-tetrahydro-6H-isochromen-6-one [ACD/IUPAC Name]
(7R,8R,8aS)-3-{(E)-2-[(2R,4R,5R)-5-sec-Butyl-4-méthyl-2-propyl-1,3-dioxolan-4-yl]vinyl}-5-chloro-7,8-dihydroxy-7-méthyl-1,7,8,8a-tétrahydro-6H-isochromén-6-one [French] [ACD/IUPAC Name]
6H-2-Benzopyran-6-one, 5-chloro-1,7,8,8a-tetrahydro-7,8-dihydroxy-7-methyl-3-[(E)-2-[(2R,4R,5R)-4-methyl-5-(1-methylpropyl)-2-propyl-1,3-dioxolan-4-yl]ethenyl]-, (7R,8R,8aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 290.2±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 114.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 290.05
ACD/KOC (pH 5.5): 2014.87
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.00
ACD/KOC (pH 7.4): 2014.48
Polar Surface Area: 85 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 354.2±5.0 cm3

Click to predict properties on the Chemicalize site


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