[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate

C31H45NO8 — CID 167063174

About [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate

[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate (PubChem CID 167063174) has the molecular formula C31H45NO8 and a molecular weight of 559.70 g/mol. Its IUPAC name is [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate
• PubChem CID: 167063174
• Molecular Formula: C31H45NO8
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.31
• IUPAC Name: [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate
• SMILES: COc1c(C)c2c(c(OC(=O)C(C)CC(C)(C)C)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
• InChI: InChI=1S/C31H45NO8/c1-20(9-11-25(33)38-17-14-32-12-15-37-16-13-32)8-10-23-27(36-7)22(3)24-19-39-30(35)26(24)28(23)40-29(34)21(2)18-31(4,5)6/h8,21H,9-19H2,1-7H3/b20-8+
• InChIKey: NONYEJNIUPANPE-DNTJNYDQSA-N
• XLogP: 4.80
• TPSA: 100.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate?

The IUPAC name of [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate (CID 167063174) is [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate.

What is the SMILES notation for [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate?

The canonical SMILES for [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate is COc1c(C)c2c(c(OC(=O)C(C)CC(C)(C)C)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.

What is the InChIKey of [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate?

The InChIKey is NONYEJNIUPANPE-DNTJNYDQSA-N. The full InChI is InChI=1S/C31H45NO8/c1-20(9-11-25(33)38-17-14-32-12-15-37-16-13-32)8-10-23-27(36-7)22(3)24-19-39-30(35)26(24)28(23)40-29(34)21(2)18-31(4,5)6/h8,21H,9-19H2,1-7H3/b20-8+.

What are the key properties of [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate?

[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate has a molecular weight of 559.70 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate is sourced from PubChem (CID 167063174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).