methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate

C34H56O5SSi — CID 22791755

About methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 22791755) has the molecular formula C34H56O5SSi and a molecular weight of 604.97 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate
• PubChem CID: 22791755
• Molecular Formula: C34H56O5SSi
• Molecular Weight: 604.97 g/mol
• Exact Mass: 604.36
• IUPAC Name: methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate
• SMILES: COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C/CCCCCS(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H56O5SSi/c1-27-21-23-28(24-22-27)40(37)25-17-13-9-8-10-15-19-30-29(18-14-11-12-16-20-33(36)38-5)31(35)26-32(30)39-41(6,7)34(2,3)4/h10,15,21-24,29-30,32H,8-9,11-14,16-20,25-26H2,1-7H3/b15-10+/t29-,30-,32-,40?/m1/s1
• InChIKey: XSITVJVYUAXIHE-LMDGJIDRSA-N
• XLogP: 8.72
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.97
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate?

The IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate (CID 22791755) is methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate.

What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate?

The canonical SMILES for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C/CCCCCS(=O)c1ccc(C)cc1.

What is the InChIKey of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate?

The InChIKey is XSITVJVYUAXIHE-LMDGJIDRSA-N. The full InChI is InChI=1S/C34H56O5SSi/c1-27-21-23-28(24-22-27)40(37)25-17-13-9-8-10-15-19-30-29(18-14-11-12-16-20-33(36)38-5)31(35)26-32(30)39-41(6,7)34(2,3)4/h10,15,21-24,29-30,32H,8-9,11-14,16-20,25-26H2,1-7H3/b15-10+/t29-,30-,32-,40?/m1/s1.

What are the key properties of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate?

methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 604.97 g/mol, XLogP of 8.72, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22791755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).