ChemSpider 2D Image | (1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+) | C20H28NO3

(1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+)

  • Molecular FormulaC20H28NO3
  • Average mass330.441 Da
  • Monoisotopic mass330.206360 Da
  • ChemSpider ID27471373

  • Charge - Charge

    defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+)
[(1R,3S)-3-(Adamantan-1-yl)-5,6-dihydroxy-3,4-dihydro-1H-isochromen-1-yl]methanaminium [German] [ACD/IUPAC Name]
[(1R,3S)-3-(Adamantan-1-yl)-5,6-dihydroxy-3,4-dihydro-1H-isochromen-1-yl]methanaminium [ACD/IUPAC Name]
[(1R,3S)-3-(Adamantan-1-yl)-5,6-dihydroxy-3,4-dihydro-1H-isochromén-1-yl]méthanaminium [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-, conjugate acid, (1R,3S)- [ACD/Index Name]
A 77636 cation
A 77636(1+)

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

CHEBI:64079 [DBID]
  • Miscellaneous

    • Chemical Class:

      An organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol, arising from protonation of the primary am; ino function. ChEBI CHEBI:64079
      An organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol, arising from protonation of the primary amino function. ChEBI CHEBI:64079

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

Density:
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:
Molar Refractivity:
#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: 77 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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