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

• ChemBase ID: 198956
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)C
• Canonical SMILES: COc1cc(OC)ccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)C
• InChI: InChI=1S/C19H27NO4/c1-13(21)20-11-10-19(22)9-5-4-6-16(19)18(20)15-8-7-14(23-2)12-17(15)24-3/h7-8,12,16,18,22H,4-6,9-11H2,1-3H3/t16-,18-,19-/m0/s1
• InChIKey: HMFSWUSISCSEDQ-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254866
• PubChem CID: 11875204

CALCULATED PROPERTIES

• 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: 35.99531 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.449619
• H Acceptors: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds