(1R,4aS,8aS)-2-(furan-2-carbonyl)-1-(2-methoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 200589
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)c1occc1
• Canonical SMILES: COc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccco1
• InChI: InChI=1S/C21H25NO4/c1-25-17-9-3-2-7-15(17)19-16-8-4-5-11-21(16,24)12-13-22(19)20(23)18-10-6-14-26-18/h2-3,6-7,9-10,14,16,19,24H,4-5,8,11-13H2,1H3/t16-,19-,21-/m0/s1
• InChIKey: LBJSBAVMHKMSEJ-LRQRDZAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-2-(furan-2-carbonyl)-1-(2-methoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-2-(furan-2-carbonyl)-1-(2-methoxyphenyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164256499
• PubChem CID: 7087813

CALCULATED PROPERTIES

• Acid pKa: 14.449583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.539379
• LogD (pH = 7.4): 2.5393786
• Log P: 2.539379
• Molar Refractivity: 98.1684 cm^3
• Polarizability: 37.886974 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds