2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone

C28H28NO4+ — CID 6569621

About 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone

2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone (PubChem CID 6569621) has the molecular formula C28H28NO4+ and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone
• PubChem CID: 6569621
• Molecular Formula: C28H28NO4+
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.20
• IUPAC Name: 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone
• SMILES: COc1c2c(cc3c1[C@H](CC(=O)c1ccc(/C=C/c4ccccc4)cc1)[NH+](C)CC3)OCO2
• InChI: InChI=1S/C28H27NO4/c1-29-15-14-22-16-25-27(33-18-32-25)28(31-2)26(22)23(29)17-24(30)21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-13,16,23H,14-15,17-18H2,1-2H3/p+1/b9-8+/t23-/m0/s1
• InChIKey: VLOBZNQQGKVOCU-YVSHKSEASA-O
• XLogP: 3.98
• TPSA: 49.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone?

The IUPAC name of 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone (CID 6569621) is 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone.

What is the SMILES notation for 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone?

The canonical SMILES for 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone is COc1c2c(cc3c1[C@H](CC(=O)c1ccc(/C=C/c4ccccc4)cc1)[NH+](C)CC3)OCO2.

What is the InChIKey of 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone?

The InChIKey is VLOBZNQQGKVOCU-YVSHKSEASA-O. The full InChI is InChI=1S/C28H27NO4/c1-29-15-14-22-16-25-27(33-18-32-25)28(31-2)26(22)23(29)17-24(30)21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-13,16,23H,14-15,17-18H2,1-2H3/p+1/b9-8+/t23-/m0/s1.

What are the key properties of 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone?

2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone has a molecular weight of 442.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone is sourced from PubChem (CID 6569621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).