ChemSpider 2D Image | (1S,4aR,6S,7S,7aS)-6-Acetoxy-7-ethoxy-4a-hydroxy-7-(hydroxymethyl)-7a-methyl-1-[(3-methylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate | C29H46O12

(1S,4aR,6S,7S,7aS)-6-Acetoxy-7-ethoxy-4a-hydroxy-7-(hydroxymethyl)-7a-methyl-1-[(3-methylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

  • Molecular FormulaC29H46O12
  • Average mass586.668 Da
  • Monoisotopic mass586.298950 Da
  • ChemSpider ID28282736

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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(1S,4aR,6S,7S,7aS)-6-Acetoxy-7-ethoxy-4a-hydroxy-7-(hydroxymethyl)-7a-methyl-1-[(3-methylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate [ACD/IUPAC Name]
(1S,4aR,6S,7S,7aS)-6-Acetoxy-7-ethoxy-4a-hydroxy-7-(hydroxymethyl)-7a-methyl-1-[(3-methylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl-3-methyl-2-[(3-methylbutanoyl)oxy]butanoat [German] [ACD/IUPAC Name]
3-Méthyl-2-[(3-méthylbutanoyl)oxy]butanoate de (1S,4aR,6S,7S,7aS)-6-acétoxy-7-éthoxy-4a-hydroxy-7-(hydroxyméthyl)-7a-méthyl-1-[(3-méthylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-2-(3-methyl-1-oxobutoxy)-, (1S,4aR,6S,7S,7aS)-6-(acetyloxy)-7-ethoxy-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-(hydroxymethyl)-7a-methyl-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4 -yl ester [ACD/Index Name]
valeriotriate A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.2±6.0 kJ/mol
Flash Point: 189.6±25.0 °C
Index of Refraction: 1.518
Molar Refractivity: 145.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 662.88
ACD/KOC (pH 5.5): 3640.68
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 662.45
ACD/KOC (pH 7.4): 3638.32
Polar Surface Area: 164 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 481.2±5.0 cm3

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