Molecule ID: 56927920

IUPAC Name: [(1R,3S)-3-(1-adamantyl)-5,6-dihydroxy-3,4-dihydro-1H-isochromen-1-yl]methylazanium

Description: The molecule is 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. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol.

SMILES: [NH3+]C[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O

SELFIES: [NH3+1][C][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][=C][Ring1][S][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]

InChI: InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/p+1/t11?,12?,13?,17-,18-,20?/m0/s1

Molecular Properties:
- Polar Surface Area: 77.3 Ų
- LogP: 3.0