6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid

C23H32N2O8S — CID 11533341

About 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid

6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid (PubChem CID 11533341) has the molecular formula C23H32N2O8S and a molecular weight of 496.58 g/mol. Its IUPAC name is 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid.

Molecular Properties

• Compound Name: 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid
• PubChem CID: 11533341
• Molecular Formula: C23H32N2O8S
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.19
• IUPAC Name: 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1cc(O)cc(C)c1CC(C)(C)NCC(O)c1cc(O)cc2c1OCC(=O)N2
• InChI: InChI=1S/C22H28N2O5.CH4O3S/c1-12-5-14(25)6-13(2)17(12)9-22(3,4)23-10-19(27)16-7-15(26)8-18-21(16)29-11-20(28)24-18;1-5(2,3)4/h5-8,19,23,25-27H,9-11H2,1-4H3,(H,24,28);1H3,(H,2,3,4)
• InChIKey: KGWYINKILPBKDX-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 165.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid?

The IUPAC name of 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid (CID 11533341) is 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid.

What is the SMILES notation for 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid?

The canonical SMILES for 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(O)cc(C)c1CC(C)(C)NCC(O)c1cc(O)cc2c1OCC(=O)N2.

What is the InChIKey of 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid?

The InChIKey is KGWYINKILPBKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5.CH4O3S/c1-12-5-14(25)6-13(2)17(12)9-22(3,4)23-10-19(27)16-7-15(26)8-18-21(16)29-11-20(28)24-18;1-5(2,3)4/h5-8,19,23,25-27H,9-11H2,1-4H3,(H,24,28);1H3,(H,2,3,4).

What are the key properties of 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid?

6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid has a molecular weight of 496.58 g/mol, XLogP of 2.19, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid is sourced from PubChem (CID 11533341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).