ChemSpider 2D Image | {(1S,2S)-2-Hydroxy-7,7-dimethyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl}acetic acid | C25H33NO5S

{(1S,2S)-2-Hydroxy-7,7-dimethyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl}acetic acid

  • Molecular FormulaC25H33NO5S
  • Average mass459.598 Da
  • Monoisotopic mass459.207947 Da
  • ChemSpider ID23207659

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

{(1S,2S)-2-Hydroxy-7,7-dimethyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl}acetic acid [ACD/IUPAC Name]
{(1S,2S)-2-Hydroxy-7,7-dimethyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl}essigsäure [German] [ACD/IUPAC Name]
Acide {(1S,2S)-2-hydroxy-7,7-diméthyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)méthyl]bicyclo[2.2.1]hept-2-yl}acétique [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2-acetic acid, 2-hydroxy-7,7-dimethyl-1-[(spiro[1H-indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]-, (1S,2S)- [ACD/Index Name]
2-[2-hydroxy-7,7-dimethyl-1-spiro[1H-indene-1,4'-(hexahydropyridine)]-1-ylsulfonylmethylbicyclo[2.2.1]hept-2-yl]acetic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL339681/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 646.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 345.0±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 41.38
ACD/KOC (pH 5.5): 248.40
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.92
Polar Surface Area: 103 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 337.2±5.0 cm3

Click to predict properties on the Chemicalize site


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