7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid

C40H56O7SSi — CID 171077891

About 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid

7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid (PubChem CID 171077891) has the molecular formula C40H56O7SSi and a molecular weight of 709.03 g/mol. Its IUPAC name is 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid.

Molecular Properties

• Compound Name: 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid
• PubChem CID: 171077891
• Molecular Formula: C40H56O7SSi
• Molecular Weight: 709.03 g/mol
• Exact Mass: 708.35
• IUPAC Name: 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid
• SMILES: COC(=O)C(C)CCc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)O)c1
• InChI: InChI=1S/C40H56O7SSi/c1-31(36(41)46-8)23-24-32-17-15-18-33(29-32)40(7,37(42)43)26-16-25-39(5,6)30-48(44,45)28-27-47-49(38(2,3)4,34-19-11-9-12-20-34)35-21-13-10-14-22-35/h9-15,17-22,29,31H,16,23-28,30H2,1-8H3,(H,42,43)
• InChIKey: XHAJIJNRTCAURV-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.03
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid?

The IUPAC name of 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid (CID 171077891) is 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid.

What is the SMILES notation for 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid?

The canonical SMILES for 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid is COC(=O)C(C)CCc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)O)c1.

What is the InChIKey of 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid?

The InChIKey is XHAJIJNRTCAURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O7SSi/c1-31(36(41)46-8)23-24-32-17-15-18-33(29-32)40(7,37(42)43)26-16-25-39(5,6)30-48(44,45)28-27-47-49(38(2,3)4,34-19-11-9-12-20-34)35-21-13-10-14-22-35/h9-15,17-22,29,31H,16,23-28,30H2,1-8H3,(H,42,43).

What are the key properties of 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid?

7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid has a molecular weight of 709.03 g/mol, XLogP of 6.96, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid is sourced from PubChem (CID 171077891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).