ChemSpider 2D Image | 5-ketodihydromevinolin | C24H38O6

5-ketodihydromevinolin

  • Molecular FormulaC24H38O6
  • Average mass422.555 Da
  • Monoisotopic mass422.266846 Da
  • ChemSpider ID23148514

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3R)-7-[(1S,2S,4aR,6S,8S)-2,6-Dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-3-hydroxy-5-oxoheptanoic acid [ACD/IUPAC Name]
(3R)-7-[(1S,2S,4aR,6S,8S)-2,6-Dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-3-hydroxy-5-oxoheptansäure [German] [ACD/IUPAC Name]
1-Naphthaleneheptanoic acid, 1,2,4a,5,6,7,8,8a-octahydro-β-hydroxy-2,6-dimethyl-8-[(2S)-2-methyl-1-oxobutoxy]-δ-oxo-, (βR,1S,2S,4aR,6S,8S)- [ACD/Index Name]
5-ketodihydromevinolin
Acide (3R)-7-[(1S,2S,4aR,6S,8S)-2,6-diméthyl-8-{[(2S)-2-méthylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-3-hydroxy-5-oxoheptanoïque [French] [ACD/IUPAC Name]
(3R)-7-[(1S,2S,4aR,6S,8S)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-hydroxy-5-oxoheptanoic acid
7-[2,6-Dimethyl-8-(2-methyl-butyryloxy)-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl]-3-hydroxy-5-oxo-heptanoic acid
7-[2,6-Dimethyl-8-(2-methyl-butyryloxy)-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl]-3-hydroxy-5-oxo-heptanoic acid(5-ketodihydromevinolin)
compound 69 [PMID: 3656359]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL293944/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 569.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 185.9±23.6 °C
Index of Refraction: 1.521
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 25.08
ACD/KOC (pH 5.5): 140.59
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.45
Polar Surface Area: 101 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 374.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement