[(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate

C37H50O4Si — CID 10555339

About [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate

[(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate (PubChem CID 10555339) has the molecular formula C37H50O4Si and a molecular weight of 586.89 g/mol. Its IUPAC name is [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate
• PubChem CID: 10555339
• Molecular Formula: C37H50O4Si
• Molecular Weight: 586.89 g/mol
• Exact Mass: 586.35
• IUPAC Name: [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate
• SMILES: CCCCCCC/C=C/C=C(C)/C=C/[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1OC(=O)C=O
• InChI: InChI=1S/C37H50O4Si/c1-6-7-8-9-10-11-12-15-20-30(2)25-26-31-27-32(28-35(31)40-36(39)29-38)41-42(37(3,4)5,33-21-16-13-17-22-33)34-23-18-14-19-24-34/h12-26,29,31-32,35H,6-11,27-28H2,1-5H3/b15-12+,26-25+,30-20+/t31-,32+,35-/m0/s1
• InChIKey: WFCIHPFFICHGGB-HXZHYQNTSA-N
• XLogP: 7.87
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.89
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate?

The IUPAC name of [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate (CID 10555339) is [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate.

What is the SMILES notation for [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate?

The canonical SMILES for [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate is CCCCCCC/C=C/C=C(C)/C=C/[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1OC(=O)C=O.

What is the InChIKey of [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate?

The InChIKey is WFCIHPFFICHGGB-HXZHYQNTSA-N. The full InChI is InChI=1S/C37H50O4Si/c1-6-7-8-9-10-11-12-15-20-30(2)25-26-31-27-32(28-35(31)40-36(39)29-38)41-42(37(3,4)5,33-21-16-13-17-22-33)34-23-18-14-19-24-34/h12-26,29,31-32,35H,6-11,27-28H2,1-5H3/b15-12+,26-25+,30-20+/t31-,32+,35-/m0/s1.

What are the key properties of [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate?

[(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate has a molecular weight of 586.89 g/mol, XLogP of 7.87, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate is sourced from PubChem (CID 10555339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).