ChemSpider 2D Image | Isolasalocid A | C34H54O8

Isolasalocid A

  • Molecular FormulaC34H54O8
  • Average mass590.788 Da
  • Monoisotopic mass590.381897 Da
  • ChemSpider ID2304771

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

54156-67-1 [RN]
6-[(3R,4S,5S,7R)-7-{(2S,2'R,4S,5S,5'S)-2,5'-Diethyl-5'-[(1R)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoesäure [German] [ACD/IUPAC Name]
6-[(3R,4S,5S,7R)-7-{(2S,2'R,4S,5S,5'S)-2,5'-Diethyl-5'-[(1R)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid [ACD/IUPAC Name]
Acide 6-[(3R,4S,5S,7R)-7-{(2S,2'R,4S,5S,5'S)-2,5'-diéthyl-5'-[(1R)-1-hydroxyéthyl]-4-méthyloctahydro-2,2'-bifuran-5-yl}-4-hydroxy-3,5-diméthyl-6-oxononyl]-2-hydroxy-3-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 6-[(3R,4S,5S,7R)-7-[(2S,2'R,4S,5S,5'S)-2,5'-diethyloctahydro-5'-[(1R)-1-hydroxyethyl]-4-methyl[2,2'-bifuran]-5-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl- [ACD/Index Name]
Isolasalocid A
5-19-08-00287 [Beilstein]
Benzoic acid, 6-(7-(2,5-diethyloctahydro-5'-(1-hydroxyethyl)-4-methyl(2,2'-bifuran)-5-yl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-, (2S-(2-α(2'S*,5'R*(S*)),5-α,6-β(3S*,4R*,5R*,7S*)))-
E'isolasalocid'

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

BRN 4218984 [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: 731.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 223.2±26.4 °C
Index of Refraction: 1.530
Molar Refractivity: 162.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 21.46
ACD/KOC (pH 5.5): 47.01
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 12.02
ACD/KOC (pH 7.4): 26.34
Polar Surface Area: 134 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 526.1±3.0 cm3

Click to predict properties on the Chemicalize site


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