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

• ChemBase ID: 199178
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)C
• InChI: InChI=1S/C18H25NO3/c1-13(20)19-12-11-18(21)10-4-3-5-16(18)17(19)14-6-8-15(22-2)9-7-14/h6-9,16-17,21H,3-5,10-12H2,1-2H3/t16-,17-,18-/m0/s1
• InChIKey: JYZNBRPJAXALDY-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255088
• PubChem CID: 11875223

CALCULATED PROPERTIES

• Acid pKa: 14.449755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6249566
• LogD (pH = 7.4): 1.6249577
• Log P: 1.6249577
• Molar Refractivity: 85.107 cm^3
• Polarizability: 33.468967 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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