1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]ethan-1-one

• ChemBase ID: 200099
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: [C@H]1(N(C(=O)C)CC[C@@]2([C@H]1CCCC2)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)C)OC
• InChI: InChI=1S/C19H27NO4/c1-13(21)20-11-10-19(22)9-5-4-6-16(19)18(20)15-12-14(23-2)7-8-17(15)24-3/h7-8,12,16,18,22H,4-6,9-11H2,1-3H3/t16-,18-,19-/m0/s1
• InChIKey: VCBOLOIVNQPCAM-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]ethanone

Database IDs

• PubChem SID: 164256009
• PubChem CID: 11875283

CALCULATED PROPERTIES

• Acid pKa: 14.449617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4672854
• LogD (pH = 7.4): 1.4672863
• Log P: 1.4672865
• Molar Refractivity: 91.5702 cm^3
• Polarizability: 35.99442 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds