ChemSpider 2D Image | ajubractin A | C29H42O9

ajubractin A

  • Molecular FormulaC29H42O9
  • Average mass534.638 Da
  • Monoisotopic mass534.282898 Da
  • ChemSpider ID34999268

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1R,2S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate [ACD/IUPAC Name]
(1R,2S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de (1R,2S,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-5,6-diméthyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tétrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yle [French] [ACD/IUPAC Name]
ajubractin A
Butanoic acid, 2-methyl-, (1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]spiro[naphthalene-1(2H),2'-oxira n]-2-yl ester [ACD/Index Name]
(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate
3β-[(2-methyl)butyryloxy]clerodin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 248.1±30.2 °C
Index of Refraction: 1.541
Molar Refractivity: 136.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 331.58
ACD/KOC (pH 5.5): 2217.38
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 331.58
ACD/KOC (pH 7.4): 2217.38
Polar Surface Area: 110 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 435.0±5.0 cm3

Click to predict properties on the Chemicalize site


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