5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C21H38O3Si — CID 76594859

About 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 76594859) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 76594859
• Molecular Formula: C21H38O3Si
• Molecular Weight: 366.62 g/mol
• Exact Mass: 366.26
• IUPAC Name: 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CCCCCCC=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(=O)CC21
• InChI: InChI=1S/C21H38O3Si/c1-7-8-9-10-11-12-13-16-17-14-20(22)23-18(17)15-19(16)24-25(5,6)21(2,3)4/h12-13,16-19H,7-11,14-15H2,1-6H3
• InChIKey: IMARPNDXMKVPAR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 76594859) is 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCCC=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(=O)CC21.

What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The InChIKey is IMARPNDXMKVPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-7-8-9-10-11-12-13-16-17-14-20(22)23-18(17)15-19(16)24-25(5,6)21(2,3)4/h12-13,16-19H,7-11,14-15H2,1-6H3.

What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 366.62 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 76594859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).