(1R,4aS,8aS)-1-(2,4-dichlorophenyl)-decahydroisoquinolin-4a-ol hydrochloride

• ChemBase ID: 190448
• Molecular Formular: C15H20Cl3NO
• Molecular Mass: 336.6844
• Monoisotopic Mass: 335.06104731
• SMILES: c1([C@H]2[C@H]3[C@](CCN2)(O)CCCC3)c(cc(cc1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)[C@@H]1NCC[C@@]2([C@H]1CCCC2)O.Cl
• InChI: InChI=1S/C15H19Cl2NO.ClH/c16-10-4-5-11(13(17)9-10)14-12-3-1-2-6-15(12,19)7-8-18-14;/h4-5,9,12,14,18-19H,1-3,6-8H2;1H/t12-,14-,15-;/m0./s1
• InChIKey: WRCZKWGDDQKZAR-XJPBFQKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2,4-dichlorophenyl)-decahydroisoquinolin-4a-ol hydrochloride
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2,4-dichlorophenyl)-octahydro-1H-isoquinolin-4a-ol hydrochloride

Database IDs

• PubChem SID: 164246358
• PubChem CID: 52993692

CALCULATED PROPERTIES

• Acid pKa: 14.452141
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5529934
• LogD (pH = 7.4): 2.215255
• Log P: 3.380776
• Molar Refractivity: 78.6875 cm^3
• Polarizability: 31.331057 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: Derivatives & analogs of Natural Compounds