[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

C34H46O5Si — CID 19930964

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

[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 19930964) has the molecular formula C34H46O5Si and a molecular weight of 562.82 g/mol. Its IUPAC name is [4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• PubChem CID: 19930964
• Molecular Formula: C34H46O5Si
• Molecular Weight: 562.82 g/mol
• Exact Mass: 562.31
• IUPAC Name: [4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• SMILES: CCCCCC(/C=C/C1C(OC(=O)c2ccc(-c3ccccc3)cc2)CC2OC(=O)CC21)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H46O5Si/c1-7-8-10-15-27(39-40(5,6)34(2,3)4)20-21-28-29-22-32(35)37-31(29)23-30(28)38-33(36)26-18-16-25(17-19-26)24-13-11-9-12-14-24/h9,11-14,16-21,27-31H,7-8,10,15,22-23H2,1-6H3/b21-20+
• InChIKey: KRIPXJPSOSAHQY-QZQOTICOSA-N
• XLogP: 8.36
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.82
LogP ≤ 5	8.36
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 [4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?

The IUPAC name of [4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 19930964) is [4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

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

The canonical SMILES for [4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is CCCCCC(/C=C/C1C(OC(=O)c2ccc(-c3ccccc3)cc2)CC2OC(=O)CC21)O[Si](C)(C)C(C)(C)C.

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

The InChIKey is KRIPXJPSOSAHQY-QZQOTICOSA-N. The full InChI is InChI=1S/C34H46O5Si/c1-7-8-10-15-27(39-40(5,6)34(2,3)4)20-21-28-29-22-32(35)37-31(29)23-30(28)38-33(36)26-18-16-25(17-19-26)24-13-11-9-12-14-24/h9,11-14,16-21,27-31H,7-8,10,15,22-23H2,1-6H3/b21-20+.

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

[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 562.82 g/mol, XLogP of 8.36, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 19930964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).