methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate

C23H42O9SSi2 — CID 100978939

About methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 100978939) has the molecular formula C23H42O9SSi2 and a molecular weight of 550.82 g/mol. Its IUPAC name is methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
• PubChem CID: 100978939
• Molecular Formula: C23H42O9SSi2
• Molecular Weight: 550.82 g/mol
• Exact Mass: 550.21
• IUPAC Name: methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
• SMILES: COC(=O)[C@H]1C2=C(COC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OS(C)(=O)=O
• InChI: InChI=1S/C23H42O9SSi2/c1-22(2,3)34(9,10)31-17-14-13-29-21(25)15(14)16(20(24)28-7)18(30-33(8,26)27)19(17)32-35(11,12)23(4,5)6/h16-19H,13H2,1-12H3/t16-,17+,18-,19+/m0/s1
• InChIKey: VGACURJRGVPLGW-ZSYWTGECSA-N
• XLogP: 3.77
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.82
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate?

The IUPAC name of methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 100978939) is methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate.

What is the SMILES notation for methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate?

The canonical SMILES for methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@H]1C2=C(COC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OS(C)(=O)=O.

What is the InChIKey of methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate?

The InChIKey is VGACURJRGVPLGW-ZSYWTGECSA-N. The full InChI is InChI=1S/C23H42O9SSi2/c1-22(2,3)34(9,10)31-17-14-13-29-21(25)15(14)16(20(24)28-7)18(30-33(8,26)27)19(17)32-35(11,12)23(4,5)6/h16-19H,13H2,1-12H3/t16-,17+,18-,19+/m0/s1.

What are the key properties of methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate?

methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 550.82 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 100978939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).