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

C30H48O5SSi — CID 22791745

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

2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate (PubChem CID 22791745) has the molecular formula C30H48O5SSi and a molecular weight of 548.86 g/mol. Its IUPAC name is 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate
• PubChem CID: 22791745
• Molecular Formula: C30H48O5SSi
• Molecular Weight: 548.86 g/mol
• Exact Mass: 548.30
• IUPAC Name: 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate
• SMILES: CC(=O)OCC[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/C30H48O5SSi/c1-23-15-17-25(18-16-23)36(33)21-13-11-9-8-10-12-14-27-26(19-20-34-24(2)31)28(32)22-29(27)35-37(6,7)30(3,4)5/h10,12,15-18,26-27,29H,8-9,11,13-14,19-22H2,1-7H3/b12-10+/t26-,27-,29-,36?/m1/s1
• InChIKey: GVXRRDVQFKGIIZ-IJJSTKHYSA-N
• XLogP: 7.16
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.86
LogP ≤ 5	7.16
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 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate?

The IUPAC name of 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate (CID 22791745) is 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate.

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

The canonical SMILES for 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate is CC(=O)OCC[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 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate?

The InChIKey is GVXRRDVQFKGIIZ-IJJSTKHYSA-N. The full InChI is InChI=1S/C30H48O5SSi/c1-23-15-17-25(18-16-23)36(33)21-13-11-9-8-10-12-14-27-26(19-20-34-24(2)31)28(32)22-29(27)35-37(6,7)30(3,4)5/h10,12,15-18,26-27,29H,8-9,11,13-14,19-22H2,1-7H3/b12-10+/t26-,27-,29-,36?/m1/s1.

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

2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate has a molecular weight of 548.86 g/mol, XLogP of 7.16, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate is sourced from PubChem (CID 22791745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).