2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid

C26H28O8S — CID 18987779

About 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid

2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid (PubChem CID 18987779) has the molecular formula C26H28O8S and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid
• PubChem CID: 18987779
• Molecular Formula: C26H28O8S
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid
• SMILES: COc1c(C)c2c(c(OS(=O)(=O)c3ccc(C)cc3)c1CC1=C(C)C(CC(=O)O)CC1)C(=O)OC2
• InChI: InChI=1S/C26H28O8S/c1-14-5-9-19(10-6-14)35(30,31)34-25-20(11-17-7-8-18(15(17)2)12-22(27)28)24(32-4)16(3)21-13-33-26(29)23(21)25/h5-6,9-10,18H,7-8,11-13H2,1-4H3,(H,27,28)
• InChIKey: VCEHJLWUNWHVMT-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid?

The IUPAC name of 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid (CID 18987779) is 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid is COc1c(C)c2c(c(OS(=O)(=O)c3ccc(C)cc3)c1CC1=C(C)C(CC(=O)O)CC1)C(=O)OC2.

What is the InChIKey of 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid?

The InChIKey is VCEHJLWUNWHVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O8S/c1-14-5-9-19(10-6-14)35(30,31)34-25-20(11-17-7-8-18(15(17)2)12-22(27)28)24(32-4)16(3)21-13-33-26(29)23(21)25/h5-6,9-10,18H,7-8,11-13H2,1-4H3,(H,27,28).

What are the key properties of 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid?

2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid has a molecular weight of 500.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18987779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).