(1R,4aS,8aS)-1-(2,6-dichlorophenyl)-decahydroisoquinolin-4a-ol hydrochloride

• ChemBase ID: 190594
• Molecular Formular: C15H20Cl3NO
• Molecular Mass: 336.6844
• Monoisotopic Mass: 335.06104731
• SMILES: [C@H]1(c2c(Cl)cccc2Cl)[C@H]2[C@](CCN1)(O)CCCC2.Cl
• Canonical SMILES: Clc1cccc(c1[C@@H]1NCC[C@@]2([C@H]1CCCC2)O)Cl.Cl
• InChI: InChI=1S/C15H19Cl2NO.ClH/c16-11-5-3-6-12(17)13(11)14-10-4-1-2-7-15(10,19)8-9-18-14;/h3,5-6,10,14,18-19H,1-2,4,7-9H2;1H/t10-,14+,15-;/m0./s1
• InChIKey: UPFLRQROOPNILK-LGSZIGQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2,6-dichlorophenyl)-decahydroisoquinolin-4a-ol hydrochloride
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2,6-dichlorophenyl)-octahydro-1H-isoquinolin-4a-ol hydrochloride

Database IDs

• PubChem SID: 164246504
• PubChem CID: 52993698

CALCULATED PROPERTIES

• Acid pKa: 14.452065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8631454
• LogD (pH = 7.4): 2.5971124
• Log P: 3.380776
• Molar Refractivity: 78.6875 cm^3
• Polarizability: 31.336023 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