ChemSpider 2D Image | (1R,5S,6R,7S,8S,9S)-9-Acetoxy-8-methyl-4-methylene-8-[(2R)-2-oxiranyl]-3-oxo-7-(3-oxo-1-propen-2-yl)-2-oxabicyclo[3.3.1]non-6-yl 2-hydroxy-2-methylbutanoate | C22H28O9

(1R,5S,6R,7S,8S,9S)-9-Acetoxy-8-methyl-4-methylene-8-[(2R)-2-oxiranyl]-3-oxo-7-(3-oxo-1-propen-2-yl)-2-oxabicyclo[3.3.1]non-6-yl 2-hydroxy-2-methylbutanoate

  • Molecular FormulaC22H28O9
  • Average mass436.452 Da
  • Monoisotopic mass436.173340 Da
  • ChemSpider ID28283859

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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Natural Product Updates

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

(1R,5S,6R,7S,8S,9S)-9-Acetoxy-8-methyl-4-methylen-8-[(2R)-2-oxiranyl]-3-oxo-7-(3-oxo-1-propen-2-yl)-2-oxabicyclo[3.3.1]non-6-yl-2-hydroxy-2-methylbutanoat [German] [ACD/IUPAC Name]
(1R,5S,6R,7S,8S,9S)-9-Acetoxy-8-methyl-4-methylene-8-[(2R)-2-oxiranyl]-3-oxo-7-(3-oxo-1-propen-2-yl)-2-oxabicyclo[3.3.1]non-6-yl 2-hydroxy-2-methylbutanoate [ACD/IUPAC Name]
2-Hydroxy-2-méthylbutanoate de (1R,5S,6R,7S,8S,9S)-9-acétoxy-8-méthyl-4-méthylène-8-[(2R)-2-oxiranyl]-3-oxo-7-(3-oxo-1-propén-2-yl)-2-oxabicyclo[3.3.1]non-6-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-hydroxy-2-methyl-, (1R,5S,6R,7S,8S,9S)-9-(acetyloxy)-7-(1-formylethenyl)-8-methyl-4-methylene-8-[(2R)-oxiranyl]-3-oxo-2-oxabicyclo[3.3.1]non-6-yl ester [ACD/Index Name]
ZINAGRANDINOLIDE A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 207.2±25.0 °C
Index of Refraction: 1.540
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.94
ACD/KOC (pH 5.5): 357.86
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.94
ACD/KOC (pH 7.4): 357.85
Polar Surface Area: 129 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 337.5±5.0 cm3

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