1-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-2-phenylethan-1-one

• ChemBase ID: 199801
• Molecular Formular: C24H29NO3
• Molecular Mass: 379.49196
• Monoisotopic Mass: 379.21474379
• SMILES: N1(C(=O)Cc2ccccc2)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C24H29NO3/c1-28-20-12-10-19(11-13-20)23-21-9-5-6-14-24(21,27)15-16-25(23)22(26)17-18-7-3-2-4-8-18/h2-4,7-8,10-13,21,23,27H,5-6,9,14-17H2,1H3/t21-,23-,24-/m0/s1
• InChIKey: LFUYJNLFZAVYRI-XWGVYQGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-2-phenylethanone

Database IDs

• PubChem SID: 164255711
• PubChem CID: 7087003

CALCULATED PROPERTIES

• Acid pKa: 14.449755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4592974
• LogD (pH = 7.4): 3.4592974
• Log P: 3.4592974
• Molar Refractivity: 109.8289 cm^3
• Polarizability: 43.065956 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