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

• ChemBase ID: 190602
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: [C@H]12[C@@H](NCC[C@@]1(O)CCCC2)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1NCC[C@@]2([C@H]1CCCC2)O.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-12-5-7-13(8-6-12)15-14-4-2-3-9-16(14,18)10-11-17-15;/h5-8,14-15,17-18H,2-4,9-11H2,1H3;1H/t14-,15-,16-;/m0./s1
• InChIKey: DGYJKRNVMIPFPS-NLQWVURJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246512
• PubChem CID: 52993700

CALCULATED PROPERTIES

• Acid pKa: 14.452222
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.46862814
• LogD (pH = 7.4): 0.71141726
• Log P: 2.686108
• Molar Refractivity: 74.1191 cm^3
• Polarizability: 29.374365 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