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

• ChemBase ID: 200685
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)C
• Canonical SMILES: COc1ccccc1[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)10-6-5-8-15(18)17(19)14-7-3-4-9-16(14)22-2/h3-4,7,9,15,17,21H,5-6,8,10-12H2,1-2H3/t15-,17-,18-/m0/s1
• InChIKey: SJMXPJVQCGHRGM-SZMVWBNQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256595
• PubChem CID: 11875354

CALCULATED PROPERTIES

• Acid pKa: 14.449619
• 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: 33.469234 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds