8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid

C43H68N2O6 — CID 6679343

About 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid

8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 6679343) has the molecular formula C43H68N2O6 and a molecular weight of 709.02 g/mol. Its IUPAC name is 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 6679343
• Molecular Formula: C43H68N2O6
• Molecular Weight: 709.02 g/mol
• Exact Mass: 708.51
• IUPAC Name: 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)CCCCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C43H68N2O6/c1-3-5-7-9-13-17-29-45(30-18-14-10-8-6-4-2)33-39-31-40(37-25-23-36(34-46)24-26-37)51-43(50-39)38-27-21-35(22-28-38)32-44-41(47)19-15-11-12-16-20-42(48)49/h21-28,39-40,43,46H,3-20,29-34H2,1-2H3,(H,44,47)(H,48,49)/t39-,40+,43+/m0/s1
• InChIKey: GPUJMTCIBUNJIX-ZBQYUAFOSA-N
• XLogP: 9.79
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.02
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid (CID 6679343) is 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid is CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)CCCCCCC(=O)O)cc2)O1.

What is the InChIKey of 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The InChIKey is GPUJMTCIBUNJIX-ZBQYUAFOSA-N. The full InChI is InChI=1S/C43H68N2O6/c1-3-5-7-9-13-17-29-45(30-18-14-10-8-6-4-2)33-39-31-40(37-25-23-36(34-46)24-26-37)51-43(50-39)38-27-21-35(22-28-38)32-44-41(47)19-15-11-12-16-20-42(48)49/h21-28,39-40,43,46H,3-20,29-34H2,1-2H3,(H,44,47)(H,48,49)/t39-,40+,43+/m0/s1.

What are the key properties of 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 709.02 g/mol, XLogP of 9.79, 28 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 6679343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).