ChemSpider 2D Image | (3S,5R)-7-[(1S,2S,6R,8R)-2,6-Dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]-3,5-dihydroxyheptanoate | C24H37O6

(3S,5R)-7-[(1S,2S,6R,8R)-2,6-Dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]-3,5-dihydroxyheptanoate

  • Molecular FormulaC24H37O6
  • Average mass421.547 Da
  • Monoisotopic mass421.259552 Da
  • ChemSpider ID34945721

  • Charge - Charge

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3S,5R)-7-[(1S,2S,6R,8R)-2,6-Diméthyl-8-{[(2S)-2-méthylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphtalényl]-3,5-dihydroxyheptanoate [French] [ACD/IUPAC Name]
(3S,5R)-7-[(1S,2S,6R,8R)-2,6-Dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]-3,5-dihydroxyheptanoate [ACD/IUPAC Name]
(3S,5R)-7-[(1S,2S,6R,8R)-2,6-Dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalinyl]-3,5-dihydroxyheptanoat [German] [ACD/IUPAC Name]
1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-8-[(2S)-2-methyl-1-oxobutoxy]-, ion(1-), (βS,δR,1S,2S,6R,8R)- [ACD/Index Name]
(3S,5R)-7-[(1S,2S,6R,8R)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
compound 1 [PMID: 1895299]

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

Density:
Boiling Point: 602.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 199.1±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 20.55
ACD/KOC (pH 5.5): 128.47
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.16
Polar Surface Area: 107 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement