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

C49H72N2O6 — CID 6679367

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

8-[[2-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 6679367) has the molecular formula C49H72N2O6 and a molecular weight of 785.12 g/mol. Its IUPAC name is 8-[[2-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[2-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 6679367
• Molecular Formula: C49H72N2O6
• Molecular Weight: 785.12 g/mol
• Exact Mass: 784.54
• IUPAC Name: 8-[[2-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)CCCCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C49H72N2O6/c1-3-5-7-9-13-19-33-51(34-20-14-10-8-6-4-2)37-44-35-46(41-27-25-39(38-52)26-28-41)57-49(56-44)42-31-29-40(30-32-42)45-22-18-17-21-43(45)36-50-47(53)23-15-11-12-16-24-48(54)55/h17-18,21-22,25-32,44,46,49,52H,3-16,19-20,23-24,33-38H2,1-2H3,(H,50,53)(H,54,55)/t44-,46+,49+/m0/s1
• InChIKey: RQJIECMEPUSVBB-QBVPVXHLSA-N
• XLogP: 11.46
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.12
LogP ≤ 5	11.46
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-[[2-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[2-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (CID 6679367) is 8-[[2-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

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

The canonical SMILES for 8-[[2-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)CCCCCCC(=O)O)cc2)O1.

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

The InChIKey is RQJIECMEPUSVBB-QBVPVXHLSA-N. The full InChI is InChI=1S/C49H72N2O6/c1-3-5-7-9-13-19-33-51(34-20-14-10-8-6-4-2)37-44-35-46(41-27-25-39(38-52)26-28-41)57-49(56-44)42-31-29-40(30-32-42)45-22-18-17-21-43(45)36-50-47(53)23-15-11-12-16-24-48(54)55/h17-18,21-22,25-32,44,46,49,52H,3-16,19-20,23-24,33-38H2,1-2H3,(H,50,53)(H,54,55)/t44-,46+,49+/m0/s1.

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

8-[[2-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 785.12 g/mol, XLogP of 11.46, 29 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 6679367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).