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

• ChemBase ID: 202537
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)CC
• Canonical SMILES: CCC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)O
• InChI: InChI=1S/C19H27NO3/c1-3-17(21)20-13-12-19(22)11-5-4-6-16(19)18(20)14-7-9-15(23-2)10-8-14/h7-10,16,18,22H,3-6,11-13H2,1-2H3/t16-,18-,19-/m0/s1
• InChIKey: QQRYQGYWFJBEFE-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258447
• PubChem CID: 11875634

CALCULATED PROPERTIES

• Acid pKa: 14.449755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3254917
• LogD (pH = 7.4): 2.3254936
• Log P: 2.3254936
• Molar Refractivity: 89.7339 cm^3
• Polarizability: 35.309704 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (4:1)
• Classification: Derivatives & analogs of Natural Compounds