ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate

C36H50O4Si — CID 10793249

About ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate

ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate (PubChem CID 10793249) has the molecular formula C36H50O4Si and a molecular weight of 574.88 g/mol. Its IUPAC name is ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate
• PubChem CID: 10793249
• Molecular Formula: C36H50O4Si
• Molecular Weight: 574.88 g/mol
• Exact Mass: 574.35
• IUPAC Name: ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate
• SMILES: CCCCC/C=C/[C@@H]1[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)[C@]21CCCCC(=O)OCC
• InChI: InChI=1S/C36H50O4Si/c1-6-8-9-10-17-24-30-34-31(27-32(37)36(30,34)26-19-18-25-33(38)39-7-2)40-41(35(3,4)5,28-20-13-11-14-21-28)29-22-15-12-16-23-29/h11-17,20-24,30-31,34H,6-10,18-19,25-27H2,1-5H3/b24-17+/t30-,31-,34+,36-/m1/s1
• InChIKey: FJAIMDYYFZQHQU-ZZHYYKPWSA-N
• XLogP: 7.40
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.88
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate?

The IUPAC name of ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate (CID 10793249) is ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate.

What is the SMILES notation for ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate?

The canonical SMILES for ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate is CCCCC/C=C/[C@@H]1[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)[C@]21CCCCC(=O)OCC.

What is the InChIKey of ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate?

The InChIKey is FJAIMDYYFZQHQU-ZZHYYKPWSA-N. The full InChI is InChI=1S/C36H50O4Si/c1-6-8-9-10-17-24-30-34-31(27-32(37)36(30,34)26-19-18-25-33(38)39-7-2)40-41(35(3,4)5,28-20-13-11-14-21-28)29-22-15-12-16-23-29/h11-17,20-24,30-31,34H,6-10,18-19,25-27H2,1-5H3/b24-17+/t30-,31-,34+,36-/m1/s1.

What are the key properties of ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate?

ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate has a molecular weight of 574.88 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate is sourced from PubChem (CID 10793249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).