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

C27H30O8S — CID 11548039

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

methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate (PubChem CID 11548039) has the molecular formula C27H30O8S and a molecular weight of 514.60 g/mol. Its IUPAC name is methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
• PubChem CID: 11548039
• Molecular Formula: C27H30O8S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.17
• IUPAC Name: methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
• SMILES: COC(=O)CC1CCC/C1=C\Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2
• InChI: InChI=1S/C27H30O8S/c1-16-8-11-20(12-9-16)36(30,31)35-26-21(13-10-18-6-5-7-19(18)14-23(28)32-3)25(33-4)17(2)22-15-34-27(29)24(22)26/h8-12,19H,5-7,13-15H2,1-4H3/b18-10+
• InChIKey: DLDGJQYVXVRXAY-VCHYOVAHSA-N
• XLogP: 4.58
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
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-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate (CID 11548039) is methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate.

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

The canonical SMILES for methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate is COC(=O)CC1CCC/C1=C\Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2.

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

The InChIKey is DLDGJQYVXVRXAY-VCHYOVAHSA-N. The full InChI is InChI=1S/C27H30O8S/c1-16-8-11-20(12-9-16)36(30,31)35-26-21(13-10-18-6-5-7-19(18)14-23(28)32-3)25(33-4)17(2)22-15-34-27(29)24(22)26/h8-12,19H,5-7,13-15H2,1-4H3/b18-10+.

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

methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate has a molecular weight of 514.60 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate is sourced from PubChem (CID 11548039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).