ChemSpider 2D Image | (1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-4-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2S)-2-methylbutanoate | C29H42O10

(1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-4-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2S)-2-methylbutanoate

  • Molecular FormulaC29H42O10
  • Average mass550.638 Da
  • Monoisotopic mass550.277771 Da
  • ChemSpider ID156792

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-4-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-4-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Méthylbutanoate de (1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-4-hydroxy-5,6-diméthyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-4-hydroxy-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-5-yl]-1-(2,5-dihydro-5-oxo-3-furanyl)ethy l ester, (2S)- [ACD/Index Name]
(1S)-2-[(4R,4AR,5S,6R,8S,8AR)-8-(ACETYLOXY)-8A-[(ACETYLOXY)METHYL]-4-HYDROXY-5,6-DIMETHYL-HEXAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-5-YL]-1-(5-OXO-2H-FURAN-3-YL)ETHYL (2S)-2-METHYLBUTANOATE
123297-96-1 [RN]
Ajugamarin E 3
Butanoic acid, 2-methyl-, (1S)-2-((1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-4-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (2S)-
Butanoic acid, 2-methyl-, 2-(8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-4-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (1R-(1α,4β,4aβ,5β(S*(S*)),6α,8α,8aα))-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±6.0 kJ/mol
Flash Point: 206.6±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 138.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.74
ACD/KOC (pH 5.5): 820.91
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.74
ACD/KOC (pH 7.4): 820.91
Polar Surface Area: 138 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 440.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement