ChemSpider 2D Image | (7R,8R,8aR)-3-{(E)-2-[(2R,4R,5R)-5-sec-Butyl-4-methyl-2-propyl-1,3-dioxolan-4-yl]vinyl}-5-chloro-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl acetate | C25H35ClO7

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

  • Molecular FormulaC25H35ClO7
  • Average mass482.994 Da
  • Monoisotopic mass482.207123 Da
  • ChemSpider ID44210898

  • 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,8aR)-3-{(E)-2-[(2R,4R,5R)-5-sec-Butyl-4-methyl-2-propyl-1,3-dioxolan-4-yl]vinyl}-5-chlor-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl-acetat [German] [ACD/IUPAC Name]
(7R,8R,8aR)-3-{(E)-2-[(2R,4R,5R)-5-sec-Butyl-4-methyl-2-propyl-1,3-dioxolan-4-yl]vinyl}-5-chloro-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl acetate [ACD/IUPAC Name]
6H-2-Benzopyran-6-one, 8-(acetyloxy)-5-chloro-1,7,8,8a-tetrahydro-7-hydroxy-7-methyl-3-[(E)-2-[(2R,4R,5R)-4-methyl-5-(1-methylpropyl)-2-propyl-1,3-dioxolan-4-yl]ethenyl]-, (7R,8R,8aR)- [ACD/Index Name]
Acétate de (7R,8R,8aR)-3-{(E)-2-[(2R,4R,5R)-5-sec-butyl-4-méthyl-2-propyl-1,3-dioxolan-4-yl]vinyl}-5-chloro-7-hydroxy-7-méthyl-6-oxo-6,7,8,8a-tétrahydro-1H-isochromén-8-yle [French] [ACD/IUPAC 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: 571.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.4±6.0 kJ/mol
Flash Point: 299.5±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 124.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 598.29
ACD/KOC (pH 5.5): 3383.11
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 598.08
ACD/KOC (pH 7.4): 3381.93
Polar Surface Area: 91 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 392.0±5.0 cm3

Click to predict properties on the Chemicalize site


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