propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate

C29H43FO4Si — CID 154404402

About propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 154404402) has the molecular formula C29H43FO4Si and a molecular weight of 502.74 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 154404402
• Molecular Formula: C29H43FO4Si
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.29
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/c1ccc(F)cc1
• InChI: InChI=1S/C29H43FO4Si/c1-21(2)33-28(32)13-11-9-8-10-12-24-25(19-16-22-14-17-23(30)18-15-22)27(20-26(24)31)34-35(6,7)29(3,4)5/h8,10,14-19,21,24-25,27H,9,11-13,20H2,1-7H3/b10-8-,19-16+/t24-,25-,27-/m1/s1
• InChIKey: SFBMSVOYGRKFDW-BBHPIOJCSA-N
• XLogP: 7.50
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate (CID 154404402) is propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/c1ccc(F)cc1.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate?

The InChIKey is SFBMSVOYGRKFDW-BBHPIOJCSA-N. The full InChI is InChI=1S/C29H43FO4Si/c1-21(2)33-28(32)13-11-9-8-10-12-24-25(19-16-22-14-17-23(30)18-15-22)27(20-26(24)31)34-35(6,7)29(3,4)5/h8,10,14-19,21,24-25,27H,9,11-13,20H2,1-7H3/b10-8-,19-16+/t24-,25-,27-/m1/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 502.74 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 154404402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).