8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

C31H36N2O7S — CID 6677159

About 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (PubChem CID 6677159) has the molecular formula C31H36N2O7S and a molecular weight of 580.70 g/mol. Its IUPAC name is 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• PubChem CID: 6677159
• Molecular Formula: C31H36N2O7S
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.22
• IUPAC Name: 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• SMILES: O=C(O)CCCCCCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3cccc[n+]3[O-])C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H36N2O7S/c34-20-22-13-15-23(16-14-22)27-19-26(21-41-29-11-5-6-17-33(29)38)39-31(40-27)24-8-7-9-25(18-24)32-28(35)10-3-1-2-4-12-30(36)37/h5-9,11,13-18,26-27,31,34H,1-4,10,12,19-21H2,(H,32,35)(H,36,37)/t26-,27+,31+/m0/s1
• InChIKey: YQDULTHMXITRLA-SWFBWHSRSA-N
• XLogP: 5.51
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The IUPAC name of 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (CID 6677159) is 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The canonical SMILES for 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3cccc[n+]3[O-])C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The InChIKey is YQDULTHMXITRLA-SWFBWHSRSA-N. The full InChI is InChI=1S/C31H36N2O7S/c34-20-22-13-15-23(16-14-22)27-19-26(21-41-29-11-5-6-17-33(29)38)39-31(40-27)24-8-7-9-25(18-24)32-28(35)10-3-1-2-4-12-30(36)37/h5-9,11,13-18,26-27,31,34H,1-4,10,12,19-21H2,(H,32,35)(H,36,37)/t26-,27+,31+/m0/s1.

What are the key properties of 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid has a molecular weight of 580.70 g/mol, XLogP of 5.51, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is sourced from PubChem (CID 6677159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).