(2E)-1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 203041
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: N1(C(=O)/C=C/c2ccccc2)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H23NO2/c20-17(10-9-15-6-2-1-3-7-15)19-13-12-18(21)11-5-4-8-16(18)14-19/h1-3,6-7,9-10,16,21H,4-5,8,11-14H2/b10-9+/t16-,18-/m0/s1
• InChIKey: RREQTQKYFINONH-JIMORPAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164258951
• PubChem CID: 8721820

CALCULATED PROPERTIES

• Acid pKa: 14.470194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3575938
• LogD (pH = 7.4): 2.357818
• Log P: 2.3578207
• Molar Refractivity: 84.7772 cm^3
• Polarizability: 32.631344 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds