[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C28H40O6Si — CID 68865237

About [4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 68865237) has the molecular formula C28H40O6Si and a molecular weight of 500.71 g/mol. Its IUPAC name is [4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

• Compound Name: [4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• PubChem CID: 68865237
• Molecular Formula: C28H40O6Si
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.26
• IUPAC Name: [4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• SMILES: CCCCC(O[Si](C)(C)C(C)(C)C)C(=O)C=CC1C(OC(=O)c2ccccc2)CC2OC(=O)CC21
• InChI: InChI=1S/C28H40O6Si/c1-7-8-14-23(34-35(5,6)28(2,3)4)22(29)16-15-20-21-17-26(30)32-25(21)18-24(20)33-27(31)19-12-10-9-11-13-19/h9-13,15-16,20-21,23-25H,7-8,14,17-18H2,1-6H3
• InChIKey: KGIKPRXXSAUQJX-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The IUPAC name of [4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 68865237) is [4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

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

The canonical SMILES for [4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CCCCC(O[Si](C)(C)C(C)(C)C)C(=O)C=CC1C(OC(=O)c2ccccc2)CC2OC(=O)CC21.

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

The InChIKey is KGIKPRXXSAUQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6Si/c1-7-8-14-23(34-35(5,6)28(2,3)4)22(29)16-15-20-21-17-26(30)32-25(21)18-24(20)33-27(31)19-12-10-9-11-13-19/h9-13,15-16,20-21,23-25H,7-8,14,17-18H2,1-6H3.

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

[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 500.71 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 68865237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).