1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide

C22H26INO5 — CID 44659806

About 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide

1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide (PubChem CID 44659806) has the molecular formula C22H26INO5 and a molecular weight of 511.36 g/mol. Its IUPAC name is 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide.

Molecular Properties

• Compound Name: 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
• PubChem CID: 44659806
• Molecular Formula: C22H26INO5
• Molecular Weight: 511.36 g/mol
• Exact Mass: 511.09
• IUPAC Name: 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
• SMILES: COc1c2c(cc3c1C(CC(=O)c1cc(C)ccc1O)[N+](C)(C)CC3)OCO2.[I-]
• InChI: InChI=1S/C22H25NO5.HI/c1-13-5-6-17(24)15(9-13)18(25)11-16-20-14(7-8-23(16,2)3)10-19-21(22(20)26-4)28-12-27-19;/h5-6,9-10,16H,7-8,11-12H2,1-4H3;1H
• InChIKey: HJWSTBSVTHAJPC-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.36
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide?

The IUPAC name of 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide (CID 44659806) is 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide.

What is the SMILES notation for 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide?

The canonical SMILES for 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide is COc1c2c(cc3c1C(CC(=O)c1cc(C)ccc1O)[N+](C)(C)CC3)OCO2.[I-].

What is the InChIKey of 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide?

The InChIKey is HJWSTBSVTHAJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5.HI/c1-13-5-6-17(24)15(9-13)18(25)11-16-20-14(7-8-23(16,2)3)10-19-21(22(20)26-4)28-12-27-19;/h5-6,9-10,16H,7-8,11-12H2,1-4H3;1H.

What are the key properties of 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide?

1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide has a molecular weight of 511.36 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide is sourced from PubChem (CID 44659806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).