(5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate

C27H29N3O9 — CID 166630336

About (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate

(5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate (PubChem CID 166630336) has the molecular formula C27H29N3O9 and a molecular weight of 539.54 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate.

Molecular Properties

• Compound Name: (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate
• PubChem CID: 166630336
• Molecular Formula: C27H29N3O9
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.19
• IUPAC Name: (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCCCCC(=O)OCc4cc(=O)c(O)co4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C27H29N3O9/c31-20-13-16(38-15-21(20)32)14-39-23(34)9-4-2-1-3-5-12-28-18-8-6-7-17-24(18)27(37)30(26(17)36)19-10-11-22(33)29-25(19)35/h6-8,13,15,19,28,32H,1-5,9-12,14H2,(H,29,33,35)
• InChIKey: WNZPMDBPOIDSBB-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 172.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	2.24
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate?

The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate (CID 166630336) is (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate.

What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate?

The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate is O=C1CCC(N2C(=O)c3cccc(NCCCCCCCC(=O)OCc4cc(=O)c(O)co4)c3C2=O)C(=O)N1.

What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate?

The InChIKey is WNZPMDBPOIDSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O9/c31-20-13-16(38-15-21(20)32)14-39-23(34)9-4-2-1-3-5-12-28-18-8-6-7-17-24(18)27(37)30(26(17)36)19-10-11-22(33)29-25(19)35/h6-8,13,15,19,28,32H,1-5,9-12,14H2,(H,29,33,35).

What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate?

(5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate has a molecular weight of 539.54 g/mol, XLogP of 2.24, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-hydroxy-4-oxopyran-2-yl)methyl 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoate is sourced from PubChem (CID 166630336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).