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

• ChemBase ID: 199143
• Molecular Formular: C25H31NO4
• Molecular Mass: 409.51794
• Monoisotopic Mass: 409.22530848
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C25H31NO4/c1-29-19-11-12-20(22(17-19)30-2)24-21-10-6-7-13-25(21,28)14-15-26(24)23(27)16-18-8-4-3-5-9-18/h3-5,8-9,11-12,17,21,24,28H,6-7,10,13-16H2,1-2H3/t21-,24-,25-/m0/s1
• InChIKey: FCWHBGJEIGOPGV-TUSQITKMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255053
• PubChem CID: 7086687

CALCULATED PROPERTIES

• Acid pKa: 14.449618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3016262
• LogD (pH = 7.4): 3.3016262
• Log P: 3.3016262
• Molar Refractivity: 116.2921 cm^3
• Polarizability: 45.57898 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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