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

C38H52F2O3Si — CID 68950951

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

methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate (PubChem CID 68950951) has the molecular formula C38H52F2O3Si and a molecular weight of 622.91 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-methylidenecyclopentyl]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-methylidenecyclopentyl]hept-5-enoate
• PubChem CID: 68950951
• Molecular Formula: C38H52F2O3Si
• Molecular Weight: 622.91 g/mol
• Exact Mass: 622.37
• IUPAC Name: methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate
• SMILES: C=C1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C/C=C/CCCC(=O)OC)[C@H]1/C=C/C(F)(F)CCCCC
• InChI: InChI=1S/C38H52F2O3Si/c1-7-8-19-27-38(39,40)28-26-33-30(2)29-35(34(33)24-17-9-10-18-25-36(41)42-6)43-44(37(3,4)5,31-20-13-11-14-21-31)32-22-15-12-16-23-32/h9,11-17,20-23,26,28,33-35H,2,7-8,10,18-19,24-25,27,29H2,1,3-6H3/b17-9+,28-26+/t33-,34+,35-/m0/s1
• InChIKey: YHJHSMXLYDEZRB-QBRGOYBBSA-N
• XLogP: 9.19
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.91
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-methylidenecyclopentyl]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-methylidenecyclopentyl]hept-5-enoate (CID 68950951) is methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-methylidenecyclopentyl]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-methylidenecyclopentyl]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-methylidenecyclopentyl]hept-5-enoate is C=C1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C/C=C/CCCC(=O)OC)[C@H]1/C=C/C(F)(F)CCCCC.

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-methylidenecyclopentyl]hept-5-enoate?

The InChIKey is YHJHSMXLYDEZRB-QBRGOYBBSA-N. The full InChI is InChI=1S/C38H52F2O3Si/c1-7-8-19-27-38(39,40)28-26-33-30(2)29-35(34(33)24-17-9-10-18-25-36(41)42-6)43-44(37(3,4)5,31-20-13-11-14-21-31)32-22-15-12-16-23-32/h9,11-17,20-23,26,28,33-35H,2,7-8,10,18-19,24-25,27,29H2,1,3-6H3/b17-9+,28-26+/t33-,34+,35-/m0/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-methylidenecyclopentyl]hept-5-enoate?

methyl (E)-7-[(1R,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3,3-difluorooct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoate has a molecular weight of 622.91 g/mol, XLogP of 9.19, 16 rotatable bonds, 0 hydrogen bond donors, and 3 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-methylidenecyclopentyl]hept-5-enoate is sourced from PubChem (CID 68950951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).