6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C27H35NO8 — CID 78089967

About 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 78089967) has the molecular formula C27H35NO8 and a molecular weight of 501.58 g/mol. Its IUPAC name is 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

• Compound Name: 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
• PubChem CID: 78089967
• Molecular Formula: C27H35NO8
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.24
• IUPAC Name: 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
• SMILES: COc1c(C)c2c(c(OC(=O)CCCC(=O)N3CCCCC3)c1CC=C(C)CCC(=O)O)C(=O)OC2
• InChI: InChI=1S/C27H35NO8/c1-17(11-13-22(30)31)10-12-19-25(34-3)18(2)20-16-35-27(33)24(20)26(19)36-23(32)9-7-8-21(29)28-14-5-4-6-15-28/h10H,4-9,11-16H2,1-3H3,(H,30,31)
• InChIKey: PPIZUXBBUGZGPW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?

The IUPAC name of 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 78089967) is 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

What is the SMILES notation for 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?

The canonical SMILES for 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1c(C)c2c(c(OC(=O)CCCC(=O)N3CCCCC3)c1CC=C(C)CCC(=O)O)C(=O)OC2.

What is the InChIKey of 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?

The InChIKey is PPIZUXBBUGZGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO8/c1-17(11-13-22(30)31)10-12-19-25(34-3)18(2)20-16-35-27(33)24(20)26(19)36-23(32)9-7-8-21(29)28-14-5-4-6-15-28/h10H,4-9,11-16H2,1-3H3,(H,30,31).

What are the key properties of 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?

6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 501.58 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 78089967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).