ChemSpider 2D Image | 2-[(3E,5R,6R,7R,8R)-5,7-Dihydroxy-8-{6-[(2R,3S)-3-hydroxy-2-pentanyl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethyl-3-nonen-2-yl]-6-ethyl-3,5-dimethyl-4H-pyran-4-one | C32H48O7

2-[(3E,5R,6R,7R,8R)-5,7-Dihydroxy-8-{6-[(2R,3S)-3-hydroxy-2-pentanyl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethyl-3-nonen-2-yl]-6-ethyl-3,5-dimethyl-4H-pyran-4-one

  • Molecular FormulaC32H48O7
  • Average mass544.719 Da
  • Monoisotopic mass544.340027 Da
  • ChemSpider ID4945054

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

2-[(3E,5R,6R,7R,8R)-5,7-Dihydroxy-8-{6-[(2R,3S)-3-hydroxy-2-pentanyl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethyl-3-nonen-2-yl]-6-ethyl-3,5-dimethyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-[(3E,5R,6R,7R,8R)-5,7-Dihydroxy-8-{6-[(2R,3S)-3-hydroxy-2-pentanyl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethyl-3-nonen-2-yl]-6-ethyl-3,5-dimethyl-4H-pyran-4-one [ACD/IUPAC Name]
2-[(3E,5R,6R,7R,8R)-5,7-Dihydroxy-8-{6-[(2R,3S)-3-hydroxy-2-pentanyl]-3,5-diméthyl-4-oxo-4H-pyran-2-yl}-4,6-diméthyl-3-nonén-2-yl]-6-éthyl-3,5-diméthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2-[(2E,4R,5R,6R,7R)-4,6-dihydroxy-7-[6-[(1R,2S)-2-hydroxy-1-methylbutyl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl]-1,3,5-trimethyl-2-octen-1-yl]-6-ethyl-3,5-dimethyl- [ACD/Index Name]
4H-Pyran-4-one, 2-((1R,2E,4R,5R,6R,7R)-4,6-dihydroxy-7-(6-((1S,2S)-2-hydroxy-1-methylbutyl)-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-1,3,5-trimethyl-2-octenyl)-6-ethyl-3,5-dimethyl-
88130-78-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 731.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 228.4±26.4 °C
Index of Refraction: 1.530
Molar Refractivity: 152.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3647.87
ACD/KOC (pH 5.5): 12339.64
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3647.87
ACD/KOC (pH 7.4): 12339.64
Polar Surface Area: 113 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 493.4±3.0 cm3

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