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

• ChemBase ID: 209249
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: N1(C(C2C(CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N(CCC2(C1CCCC2)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H29NO3/c1-29-21-13-11-20(12-14-21)24-22-9-5-6-16-25(22,28)17-18-26(24)23(27)15-10-19-7-3-2-4-8-19/h2-4,7-8,10-15,22,24,28H,5-6,9,16-18H2,1H3/b15-10+
• InChIKey: UOGVUQZHAFLJIR-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265159
• PubChem CID: 6216714

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9842088
• LogD (pH = 7.4): 3.9843874
• Log P: 3.9843898
• Molar Refractivity: 115.5232 cm^3
• Polarizability: 44.74567 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