methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate

C27H54O5Si2 — CID 582337

About methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate

methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate (PubChem CID 582337) has the molecular formula C27H54O5Si2 and a molecular weight of 514.90 g/mol. Its IUPAC name is methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
• PubChem CID: 582337
• Molecular Formula: C27H54O5Si2
• Molecular Weight: 514.90 g/mol
• Exact Mass: 514.35
• IUPAC Name: methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
• SMILES: CCCCCC(CCC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)OC)CC21)O[Si](C)(C)C
• InChI: InChI=1S/C27H54O5Si2/c1-9-10-11-14-21(31-33(3,4)5)17-18-23-24-19-22(15-12-13-16-27(28)29-2)30-25(24)20-26(23)32-34(6,7)8/h21-26H,9-20H2,1-8H3
• InChIKey: WQLJLVKHLNAZJJ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.90
LogP ≤ 5	7.31
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?

The IUPAC name of methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate (CID 582337) is methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate.

What is the SMILES notation for methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?

The canonical SMILES for methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate is CCCCCC(CCC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)OC)CC21)O[Si](C)(C)C.

What is the InChIKey of methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?

The InChIKey is WQLJLVKHLNAZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O5Si2/c1-9-10-11-14-21(31-33(3,4)5)17-18-23-24-19-22(15-12-13-16-27(28)29-2)30-25(24)20-26(23)32-34(6,7)8/h21-26H,9-20H2,1-8H3.

What are the key properties of methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?

methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate has a molecular weight of 514.90 g/mol, XLogP of 7.31, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate is sourced from PubChem (CID 582337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).