methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate

C26H28O8S — CID 90738516

About methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate

methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate (PubChem CID 90738516) has the molecular formula C26H28O8S and a molecular weight of 500.57 g/mol. Its IUPAC name is methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
• PubChem CID: 90738516
• Molecular Formula: C26H28O8S
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.15
• IUPAC Name: methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
• SMILES: COC(=O)CC1CCCC1=CCc1c(O)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2
• InChI: InChI=1S/C26H28O8S/c1-15-7-10-19(11-8-15)35(30,31)34-25-20(24(28)16(2)21-14-33-26(29)23(21)25)12-9-17-5-4-6-18(17)13-22(27)32-3/h7-11,18,28H,4-6,12-14H2,1-3H3
• InChIKey: LWYCNVRQTWGZIT-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate?

The IUPAC name of methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate (CID 90738516) is methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate is COC(=O)CC1CCCC1=CCc1c(O)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2.

What is the InChIKey of methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate?

The InChIKey is LWYCNVRQTWGZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O8S/c1-15-7-10-19(11-8-15)35(30,31)34-25-20(24(28)16(2)21-14-33-26(29)23(21)25)12-9-17-5-4-6-18(17)13-22(27)32-3/h7-11,18,28H,4-6,12-14H2,1-3H3.

What are the key properties of methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate?

methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate has a molecular weight of 500.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate is sourced from PubChem (CID 90738516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).