1-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]butan-1-one

• ChemBase ID: 198447
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(C(C2C(CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCC2(C(C1c1ccc(cc1)OC)CCCC2)O
• InChI: InChI=1S/C20H29NO3/c1-3-6-18(22)21-14-13-20(23)12-5-4-7-17(20)19(21)15-8-10-16(24-2)11-9-15/h8-11,17,19,23H,3-7,12-14H2,1-2H3
• InChIKey: NSLIRMJVWSACDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254357
• PubChem CID: 3648208

CALCULATED PROPERTIES

• Acid pKa: 14.449755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7700596
• LogD (pH = 7.4): 2.7700622
• Log P: 2.7700622
• Molar Refractivity: 94.3349 cm^3
• Polarizability: 37.151005 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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