methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate

C24H44O4Si — CID 134922459

About methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate

methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate (PubChem CID 134922459) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
• PubChem CID: 134922459
• Molecular Formula: C24H44O4Si
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.30
• IUPAC Name: methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
• SMILES: CC[Si](CC)(CC)O[C@H]1CC(=O)C(CCCCCCC(=O)OC)[C@@H]1CC=C(C)C
• InChI: InChI=1S/C24H44O4Si/c1-7-29(8-2,9-3)28-23-18-22(25)20(21(23)17-16-19(4)5)14-12-10-11-13-15-24(26)27-6/h16,20-21,23H,7-15,17-18H2,1-6H3/t20?,21-,23-/m0/s1
• InChIKey: HYEKFHBCUSGIQI-ZXNYFWILSA-N
• XLogP: 6.45
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.70
LogP ≤ 5	6.45
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 methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?

The IUPAC name of methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate (CID 134922459) is methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate.

What is the SMILES notation for methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?

The canonical SMILES for methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate is CC[Si](CC)(CC)O[C@H]1CC(=O)C(CCCCCCC(=O)OC)[C@@H]1CC=C(C)C.

What is the InChIKey of methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?

The InChIKey is HYEKFHBCUSGIQI-ZXNYFWILSA-N. The full InChI is InChI=1S/C24H44O4Si/c1-7-29(8-2,9-3)28-23-18-22(25)20(21(23)17-16-19(4)5)14-12-10-11-13-15-24(26)27-6/h16,20-21,23H,7-15,17-18H2,1-6H3/t20?,21-,23-/m0/s1.

What are the key properties of methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?

methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate has a molecular weight of 424.70 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate is sourced from PubChem (CID 134922459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).