methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate

C26H38O6Si — CID 54283230

About methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate (PubChem CID 54283230) has the molecular formula C26H38O6Si and a molecular weight of 474.67 g/mol. Its IUPAC name is methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate
• PubChem CID: 54283230
• Molecular Formula: C26H38O6Si
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.24
• IUPAC Name: methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(CC(C)=CCc2c(OC)c(C)c3c(c2O[Si](C)(C)C(C)(C)C)C(=O)OC3)CC1
• InChI: InChI=1S/C26H38O6Si/c1-16(14-26(12-13-26)24(28)30-7)10-11-18-21(29-6)17(2)19-15-31-23(27)20(19)22(18)32-33(8,9)25(3,4)5/h10H,11-15H2,1-9H3
• InChIKey: RSGOQBVBYGPLIP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate (CID 54283230) is methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate is COC(=O)C1(CC(C)=CCc2c(OC)c(C)c3c(c2O[Si](C)(C)C(C)(C)C)C(=O)OC3)CC1.

What is the InChIKey of methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate?

The InChIKey is RSGOQBVBYGPLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6Si/c1-16(14-26(12-13-26)24(28)30-7)10-11-18-21(29-6)17(2)19-15-31-23(27)20(19)22(18)32-33(8,9)25(3,4)5/h10H,11-15H2,1-9H3.

What are the key properties of methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate?

methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate has a molecular weight of 474.67 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 54283230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).