(2E)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 208536
• Molecular Formular: C26H31NO3
• Molecular Mass: 405.52924
• Monoisotopic Mass: 405.23039386
• SMILES: N1(C(C2C(CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCC2(C1CCCC2)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C26H31NO3/c1-2-30-23-14-7-6-12-21(23)25-22-13-8-9-17-26(22,29)18-19-27(25)24(28)16-15-20-10-4-3-5-11-20/h3-7,10-12,14-16,22,25,29H,2,8-9,13,17-19H2,1H3/b16-15+
• InChIKey: IAPQJTWDFSUNMC-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164264446
• PubChem CID: 6216625

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.341018
• LogD (pH = 7.4): 4.341195
• Log P: 4.3411975
• Molar Refractivity: 120.2718 cm^3
• Polarizability: 46.59007 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds