ChemSpider 2D Image | Methyl 2-[(5R,6S,7S,8aR)-5-hydroxy-7-{[2-(hydroxymethyl)acryloyl]oxy}-4-methylene-3-oxo-8a-vinyloctahydro-1H-isochromen-6-yl]acrylate | C20H24O8

Methyl 2-[(5R,6S,7S,8aR)-5-hydroxy-7-{[2-(hydroxymethyl)acryloyl]oxy}-4-methylene-3-oxo-8a-vinyloctahydro-1H-isochromen-6-yl]acrylate

  • Molecular FormulaC20H24O8
  • Average mass392.400 Da
  • Monoisotopic mass392.147125 Da
  • ChemSpider ID22912785

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1H-2-Benzopyran-6-acetic acid, 8a-ethenyloctahydro-5-hydroxy-7-[[2-(hydroxymethyl)-1-oxo-2-propen-1-yl]oxy]-α,4-bis(methylene)-3-oxo-, methyl ester, (5R,6S,7S,8aR)- [ACD/Index Name]
2-[(5R,6S,7S,8aR)-5-Hydroxy-7-{[2-(hydroxyméthyl)acryloyl]oxy}-4-méthylène-3-oxo-8a-vinyloctahydro-1H-isochromén-6-yl]acrylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-[(5R,6S,7S,8aR)-5-hydroxy-7-{[2-(hydroxymethyl)acryloyl]oxy}-4-methylene-3-oxo-8a-vinyloctahydro-1H-isochromen-6-yl]acrylate [ACD/IUPAC Name]
Methyl-2-[(5R,6S,7S,8aR)-5-hydroxy-7-{[2-(hydroxymethyl)acryloyl]oxy}-4-methylen-3-oxo-8a-vinyloctahydro-1H-isochromen-6-yl]acrylat [German] [ACD/IUPAC Name]
[(5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate
65388-17-2 [RN]
BRD-A23177494-001-01-7
Vernodalol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.1±6.0 kJ/mol
Flash Point: 194.9±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.88
ACD/KOC (pH 5.5): 123.71
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.88
ACD/KOC (pH 7.4): 123.71
Polar Surface Area: 119 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 307.2±5.0 cm3

Click to predict properties on the Chemicalize site


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