ChemSpider 2D Image | 1,4:5,9-Dianhydro-1-[9-(2-carboxy-3-hydroxy-4-methylphenyl)-6-hydroxy-5,7-dimethyl-4-oxononan-3-yl]-2,3,6,7-tetradeoxy-4-ethyl-8-C-ethyl-2,9-dimethylnonitol | C34H54O8

1,4:5,9-Dianhydro-1-[9-(2-carboxy-3-hydroxy-4-methylphenyl)-6-hydroxy-5,7-dimethyl-4-oxononan-3-yl]-2,3,6,7-tetradeoxy-4-ethyl-8-C-ethyl-2,9-dimethylnonitol

  • Molecular FormulaC34H54O8
  • Average mass590.788 Da
  • Monoisotopic mass590.381897 Da
  • ChemSpider ID3751

More details:

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

1,4:5,9-dianhydro-1-[7-(2-carboxy-3-hydroxy-4-methylphenyl)-1-ethyl-4-hydroxy-3,5-dimethyl-2-oxoheptyl]-2,3,6,7-tetradeoxy-4-ethyl-8-C-ethyl-2,9-dimethylnonitol
1,4:5,9-Dianhydro-1-[9-(2-carboxy-3-hydroxy-4-methylphenyl)-6-hydroxy-5,7-dimethyl-4-oxononan-3-yl]-2,3,6,7-tetradeoxy-4-ethyl-8-C-ethyl-2,9-dimethylnonitol
247-401-9 [EINECS]
25999-31-9 [RN]
6-{7-[5-Ethyl-5-(5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-3-methyltetrahydro-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl}-2-hydroxy-3-methylbenzoesäure [German] [ACD/IUPAC Name]
6-{7-[5-Ethyl-5-(5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-3-methyltetrahydro-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl}-2-hydroxy-3-methylbenzoic acid [ACD/IUPAC Name]
Acide 6-{7-[5-éthyl-5-(5-éthyl-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl)-3-méthyltétrahydro-2-furanyl]-4-hydroxy-3,5-diméthyl-6-oxononyl}-2-hydroxy-3-méthylbenzoïque [French] [ACD/IUPAC Name]
Nonitol, 1,4:5,9-dianhydro-1-C-[7-(2-carboxy-3-hydroxy-4-methylphenyl)-1-ethyl-4-hydroxy-3,5-dimethyl-2-oxoheptyl]-2,3,6,7-tetradeoxy-4,8-di-C-ethyl-2-methyl-9-C-methyl- [ACD/Index Name]
[2R-[2α[2S*(3R*,4S*,5S*,7R*)3S*,5S*],5α,6β]]-6-[7-[5-ethyl-5-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)tetrahydro-3-methyl-2-furyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-3-methylsalicylic acid
6-{7-[5-Ethyl-5-(5-ethyl-5-hydroxy-6-methyl-tetrahydro-pyran-2-yl)-3-methyl-tetrahydro-furan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxo-nonyl}-2-hydroxy-3-methyl-benzoic acid

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

NCI60_001946 [DBID]
NSC177406 [DBID]
NSC243046 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 735.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 224.8±26.4 °C
Index of Refraction: 1.529
Molar Refractivity: 162.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 27.85
ACD/KOC (pH 5.5): 56.67
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 15.61
ACD/KOC (pH 7.4): 31.75
Polar Surface Area: 134 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 527.7±3.0 cm3

Click to predict properties on the Chemicalize site


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