1-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]ethan-1-one

• ChemBase ID: 201333
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N1(C(C2C(CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)C
• Canonical SMILES: CCOc1ccccc1C1N(CCC2(C1CCCC2)O)C(=O)C
• InChI: InChI=1S/C19H27NO3/c1-3-23-17-10-5-4-8-15(17)18-16-9-6-7-11-19(16,22)12-13-20(18)14(2)21/h4-5,8,10,16,18,22H,3,6-7,9,11-13H2,1-2H3
• InChIKey: CTGDXOZPIXKQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]ethanone

Database IDs

• PubChem SID: 164257243
• PubChem CID: 3704614

CALCULATED PROPERTIES

• Acid pKa: 14.449619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9817646
• LogD (pH = 7.4): 1.9817656
• Log P: 1.9817656
• Molar Refractivity: 89.8556 cm^3
• Polarizability: 35.30981 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds