ChemSpider 2D Image | ajugalide B | C26H36O10

ajugalide B

  • Molecular FormulaC26H36O10
  • Average mass508.558 Da
  • Monoisotopic mass508.230835 Da
  • ChemSpider ID10185409

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,4R,4aR,5S,6R,8S,8aR)-8a-(Acetoxymethyl)-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxirane]-4,8-diyl diacetate [ACD/IUPAC Name]
(1R,4R,4aR,5S,6R,8S,8aR)-8a-(Acetoxymethyl)-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxirane]-4,8-diyl-diacetat [German] [ACD/IUPAC Name]
2(5H)-Furanone, 4-[(1S)-2-[(1R,4R,4aR,5S,6R,8S,8aR)-4,8-bis(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-5-yl]-1-hydroxyethyl]- [ACD/Index Name]
ajugalide B
Diacétate de (1R,4R,4aR,5S,6R,8S,8aR)-8a-(acétoxyméthyl)-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)éthyl]-5,6-diméthyloctahydro-2H-spiro[naphthalene-1,2'-oxirane]-4,8-diyle [French] [ACD/IUPAC Name]
(1R,4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxirane]-4,8-diyl diacetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.2±6.0 kJ/mol
Flash Point: 205.9±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.51
ACD/KOC (pH 5.5): 312.97
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.51
ACD/KOC (pH 7.4): 312.97
Polar Surface Area: 138 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 391.7±5.0 cm3

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