ChemSpider 2D Image | (1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2E)-2-meth yl-2-butenoate | C34H48O11

(1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2E)-2-meth yl-2-butenoate

  • Molecular FormulaC34H48O11
  • Average mass632.738 Da
  • Monoisotopic mass632.319641 Da
  • ChemSpider ID4946883

  • Double-bond stereo - Double-bond stereo

    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)-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2E)-2-meth yl-2-butenoate [ACD/IUPAC Name]
(1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl-(2E)-2-meth yl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-5,6-diméthyl-4-{[(2S)-2-méthylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydr o-3-furanyl)éthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1S)-2-[(4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-5,6-dimethyl-4-[(2S)-2-methyl-1-oxobutoxy]spiro[naphthalene-1(2H),2'-oxiran]-5-yl]-1-(2,5-dihydr o-5-oxo-3-furanyl)ethyl ester, (2E)- [ACD/Index Name]
[(4aR,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
122616-88-0 [RN]
2-BUTENOIC ACID,2-METHYL-,(1S)-2-[(1R,4R,4AR,5S,6R,8S,8AR)-8-(ACETYLOXY)-8A-[(ACETYLOXY)METHYL]OCTAHYDRO-5,6-DIMETHYL-4-[(2S)-2-METHYL-1-OXOBUTOXY]SPIRO[NAPHTHALENE-1(2H),2'-OXIRAN]-5-YL]-1-(2,5-DIHYDRO-5-OXO-3-FURANYL)ETHYLESTER, (2E)-
Ajugamarin H1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 688.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 281.8±31.5 °C
Index of Refraction: 1.535
Molar Refractivity: 161.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2385.70
ACD/KOC (pH 5.5): 9105.28
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2385.70
ACD/KOC (pH 7.4): 9105.28
Polar Surface Area: 144 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 519.3±5.0 cm3

Click to predict properties on the Chemicalize site


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