ChemSpider 2D Image | (4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate | C29H44O9

(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate

  • Molecular FormulaC29H44O9
  • Average mass536.654 Da
  • Monoisotopic mass536.298523 Da
  • ChemSpider ID170950
  • defined stereocentres - 9 of 11 defined stereocentres


More details:






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

(2S)-2-Méthylbutanoate de (4R,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-diméthyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yle [French] [ACD/IUPAC Name]
(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-4-yl ester, (2 S)- [ACD/Index Name]
140400-73-3 [RN]
Ajugavensin A
BUTANOIC ACID,2-METHYL-,(1R,4R,4AR,5S,6R,8S,8AR)-8-(ACETYLOXY)-8A-[(ACETYLOXY)METHYL]-5-[(2S,3AR,6AS)-HEXAHYDROFURO[2,3-B]FURAN-2-YL]OCTAHYDRO-5,6-DIMETHYLSPIRO[NAPHTHALENE-1(2H),2'-OXIRAN]-4-YLESTER, (2S)- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 582.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 243.4±30.2 °C
Index of Refraction: 1.531
Molar Refractivity: 136.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 359.08
ACD/KOC (pH 5.5): 2347.55
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 359.08
ACD/KOC (pH 7.4): 2347.55
Polar Surface Area: 110 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 441.7±5.0 cm3

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