4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid

C28H42O7SSi — CID 174167452

About 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid

4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid (PubChem CID 174167452) has the molecular formula C28H42O7SSi and a molecular weight of 550.79 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid
• PubChem CID: 174167452
• Molecular Formula: C28H42O7SSi
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.24
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid
• SMILES: COc1cc(C(O[Si](C)(C)C(C)(C)C)C(CCS(=O)(=O)O)OC2Cc3ccccc3C2)cc(OC)c1C
• InChI: InChI=1S/C28H42O7SSi/c1-19-25(32-5)17-22(18-26(19)33-6)27(35-37(7,8)28(2,3)4)24(13-14-36(29,30)31)34-23-15-20-11-9-10-12-21(20)16-23/h9-12,17-18,23-24,27H,13-16H2,1-8H3,(H,29,30,31)
• InChIKey: SVGAQJUCIDBVED-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid (CID 174167452) is 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid is COc1cc(C(O[Si](C)(C)C(C)(C)C)C(CCS(=O)(=O)O)OC2Cc3ccccc3C2)cc(OC)c1C.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid?

The InChIKey is SVGAQJUCIDBVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O7SSi/c1-19-25(32-5)17-22(18-26(19)33-6)27(35-37(7,8)28(2,3)4)24(13-14-36(29,30)31)34-23-15-20-11-9-10-12-21(20)16-23/h9-12,17-18,23-24,27H,13-16H2,1-8H3,(H,29,30,31).

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid?

4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid has a molecular weight of 550.79 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonic acid is sourced from PubChem (CID 174167452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).