1-[(4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]propan-1-one

• ChemBase ID: 203104
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(C([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)CC
• Canonical SMILES: CCOc1ccccc1C1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)CC
• InChI: InChI=1S/C20H29NO3/c1-3-18(22)21-14-13-20(23)12-8-7-10-16(20)19(21)15-9-5-6-11-17(15)24-4-2/h5-6,9,11,16,19,23H,3-4,7-8,10,12-14H2,1-2H3/t16-,19?,20-/m0/s1
• InChIKey: NAPOAPGKVCUOEQ-LIXNJBPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]propan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]propan-1-one

Database IDs

• PubChem SID: 164259014
• PubChem CID: 16400535

CALCULATED PROPERTIES

• Acid pKa: 14.449619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6822996
• LogD (pH = 7.4): 2.6823015
• Log P: 2.6823015
• Molar Refractivity: 94.4825 cm^3
• Polarizability: 37.15111 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds