6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid

C23H32N2O9S — CID 143226700

About 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid

6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 143226700) has the molecular formula C23H32N2O9S and a molecular weight of 512.58 g/mol. Its IUPAC name is 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 143226700
• Molecular Formula: C23H32N2O9S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.18
• IUPAC Name: 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COn1cc(C(=O)O)c(=O)c2cc(CCCNCCS(=O)(=O)O[C@@H]3C(C)C[C@H](O)OC3C)ccc21
• InChI: InChI=1S/C23H32N2O9S/c1-14-11-20(26)33-15(2)22(14)34-35(30,31)10-9-24-8-4-5-16-6-7-19-17(12-16)21(27)18(23(28)29)13-25(19)32-3/h6-7,12-15,20,22,24,26H,4-5,8-11H2,1-3H3,(H,28,29)/t14?,15?,20-,22-/m1/s1
• InChIKey: FCGMRMNYQIUPLC-JJVIWCQGSA-N
• XLogP: 0.76
• TPSA: 153.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid (CID 143226700) is 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid is COn1cc(C(=O)O)c(=O)c2cc(CCCNCCS(=O)(=O)O[C@@H]3C(C)C[C@H](O)OC3C)ccc21.

What is the InChIKey of 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FCGMRMNYQIUPLC-JJVIWCQGSA-N. The full InChI is InChI=1S/C23H32N2O9S/c1-14-11-20(26)33-15(2)22(14)34-35(30,31)10-9-24-8-4-5-16-6-7-19-17(12-16)21(27)18(23(28)29)13-25(19)32-3/h6-7,12-15,20,22,24,26H,4-5,8-11H2,1-3H3,(H,28,29)/t14?,15?,20-,22-/m1/s1.

What are the key properties of 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid?

6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 512.58 g/mol, XLogP of 0.76, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[(3R,6R)-6-hydroxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143226700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).