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Search term: QLJOSZATCBCBDR-UAKDSABFSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1R)-3-[(3S,5S,7S)-Adamantan-1-yl]-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol | C20H27NO3

(1R)-3-[(3S,5S,7S)-Adamantan-1-yl]-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID23175191

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1R)-1-(aminomethyl)-3-[(3R,5R,7R)-tricyclo[3.3.1.13,7]dec-1-yl]-3,4-dihydro-1H-isochromene-5,6-diol
(1R)-3-[(3S,5S,7S)-Adamantan-1-yl]-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5,6-diol [German] [ACD/IUPAC Name]
(1R)-3-[(3S,5S,7S)-Adamantan-1-yl]-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol [ACD/IUPAC Name]
(1R)-3-[(3S,5S,7S)-Adamantan-1-yl]-1-(aminométhyl)-3,4-dihydro-1H-isochromène-5,6-diol [French] [ACD/IUPAC Name]
1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-tricyclo[3.3.1.13,7]dec-1-yl-, (1R)- [ACD/Index Name]
3-Adamantan-1-yl-1-aminomethyl-isochroman-5,6-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL313530/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 265.5±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 21.70
Polar Surface Area: 76 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 256.8±3.0 cm3

Click to predict properties on the Chemicalize site


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