(1R,4aS,8aS)-1-(4-chlorophenyl)-decahydroisoquinolin-4a-ol hydrochloride

• ChemBase ID: 185197
• Molecular Formular: C15H21Cl2NO
• Molecular Mass: 302.23934
• Monoisotopic Mass: 301.10001966
• SMILES: [C@H]12[C@@H](NCC[C@@]1(O)CCCC2)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)[C@@H]1NCC[C@@]2([C@H]1CCCC2)O.Cl
• InChI: InChI=1S/C15H20ClNO.ClH/c16-12-6-4-11(5-7-12)14-13-3-1-2-8-15(13,18)9-10-17-14;/h4-7,13-14,17-18H,1-3,8-10H2;1H/t13-,14-,15-;/m0./s1
• InChIKey: LJRJEGXMPREJMB-WDTSGDEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(4-chlorophenyl)-decahydroisoquinolin-4a-ol hydrochloride
• IUPAC Traditional name: (1R,4aS,8aS)-1-(4-chlorophenyl)-octahydro-1H-isoquinolin-4a-ol hydrochloride

Database IDs

• PubChem SID: 164241107
• PubChem CID: 52993421

CALCULATED PROPERTIES

• Acid pKa: 14.45222
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3409196
• LogD (pH = 7.4): 0.9653059
• Log P: 2.7767313
• Molar Refractivity: 73.8827 cm^3
• Polarizability: 29.445913 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds