methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate

C37H50F2O4Si — CID 68954257

About methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate

methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate (PubChem CID 68954257) has the molecular formula C37H50F2O4Si and a molecular weight of 624.88 g/mol. Its IUPAC name is methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
• PubChem CID: 68954257
• Molecular Formula: C37H50F2O4Si
• Molecular Weight: 624.88 g/mol
• Exact Mass: 624.34
• IUPAC Name: methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
• SMILES: CCCCCC(F)(F)/C=C/[C@H]1C(=O)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C/C=C/CCCC(=O)OC
• InChI: InChI=1S/C37H50F2O4Si/c1-6-7-18-26-37(38,39)27-25-31-32(23-16-8-9-17-24-35(41)42-5)34(28-33(31)40)43-44(36(2,3)4,29-19-12-10-13-20-29)30-21-14-11-15-22-30/h8,10-16,19-22,25,27,31-32,34H,6-7,9,17-18,23-24,26,28H2,1-5H3/b16-8+,27-25+/t31-,32-,34+/m1/s1
• InChIKey: ZSJCENAASIWKSY-DVXIWKAFSA-N
• XLogP: 8.20
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.88
LogP ≤ 5	8.20
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 methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?

The IUPAC name of methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate (CID 68954257) is methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate is CCCCCC(F)(F)/C=C/[C@H]1C(=O)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C/C=C/CCCC(=O)OC.

What is the InChIKey of methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?

The InChIKey is ZSJCENAASIWKSY-DVXIWKAFSA-N. The full InChI is InChI=1S/C37H50F2O4Si/c1-6-7-18-26-37(38,39)27-25-31-32(23-16-8-9-17-24-35(41)42-5)34(28-33(31)40)43-44(36(2,3)4,29-19-12-10-13-20-29)30-21-14-11-15-22-30/h8,10-16,19-22,25,27,31-32,34H,6-7,9,17-18,23-24,26,28H2,1-5H3/b16-8+,27-25+/t31-,32-,34+/m1/s1.

What are the key properties of methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?

methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate has a molecular weight of 624.88 g/mol, XLogP of 8.20, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 68954257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).