4-methoxy-6,6-dimethyl-5-[(3E)-5,5,5-trifluoro-4-hydroxy-2-oxopent-3-en-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 190406
• Molecular Formular: C18H21F3INO5
• Molecular Mass: 515.2627196
• Monoisotopic Mass: 515.04165544
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C(\C(F)(F)F)/O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C(\C(F)(F)F)/O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C18H20F3NO5.HI/c1-22(2)5-4-10-6-13-16(27-9-26-13)17(25-3)15(10)12(22)7-11(23)8-14(24)18(19,20)21;/h6,8,12H,4-5,7,9H2,1-3H3;1H
• InChIKey: YBMZDWVZXTYAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6,6-dimethyl-5-[(3E)-5,5,5-trifluoro-4-hydroxy-2-oxopent-3-en-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 4-methoxy-6,6-dimethyl-5-[(3E)-5,5,5-trifluoro-4-hydroxy-2-oxopent-3-en-1-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164246316
• PubChem CID: 44655849

CALCULATED PROPERTIES

• Acid pKa: 4.012709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0423381
• LogD (pH = 7.4): -1.0309619
• Log P: -1.8013465
• Molar Refractivity: 103.2053 cm^3
• Polarizability: 34.267033 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Description: Keto-enol Tautomers
• Classification: Rare Derivatives of Natural Compounds