(1R)-2-(2,5-dimethylfuran-3-carbonyl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

• ChemBase ID: 189107
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(C(=O)N2[C@@H](c3c(cc(c(c3)OC)O)CC2)C)c(oc(c1)C)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H21NO4/c1-10-7-15(12(3)23-10)18(21)19-6-5-13-8-16(20)17(22-4)9-14(13)11(19)2/h7-9,11,20H,5-6H2,1-4H3/t11-/m1/s1
• InChIKey: FLYABPROFWPXGH-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-(2,5-dimethylfuran-3-carbonyl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
• IUPAC Traditional name: (1R)-2-(2,5-dimethylfuran-3-carbonyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol

Database IDs

• PubChem SID: 164245017
• PubChem CID: 904727

CALCULATED PROPERTIES

• Acid pKa: 9.847842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5302868
• LogD (pH = 7.4): 2.528771
• Log P: 2.5303066
• Molar Refractivity: 88.5277 cm^3
• Polarizability: 32.929455 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (3:2)
• Classification: Rare Derivatives of Natural Compounds