methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate

C36H50O4SSi — CID 54274035

About methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate

methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate (PubChem CID 54274035) has the molecular formula C36H50O4SSi and a molecular weight of 606.95 g/mol. Its IUPAC name is methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate.

Molecular Properties

• Compound Name: methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate
• PubChem CID: 54274035
• Molecular Formula: C36H50O4SSi
• Molecular Weight: 606.95 g/mol
• Exact Mass: 606.32
• IUPAC Name: methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate
• SMILES: COC(=O)CCCC#CC=C1C(=O)C(SCCCc2ccccc2)=CC1C=CC(O[Si](C)(C)C(C)(C)C)C1CCCC1
• InChI: InChI=1S/C36H50O4SSi/c1-36(2,3)42(5,6)40-32(29-20-14-15-21-29)25-24-30-27-33(41-26-16-19-28-17-10-9-11-18-28)35(38)31(30)22-12-7-8-13-23-34(37)39-4/h9-11,17-18,22,24-25,27,29-30,32H,8,13-16,19-21,23,26H2,1-6H3
• InChIKey: RMDNHKUIPLUZNA-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.95
LogP ≤ 5	8.85
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate?

The IUPAC name of methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate (CID 54274035) is methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate.

What is the SMILES notation for methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate?

The canonical SMILES for methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate is COC(=O)CCCC#CC=C1C(=O)C(SCCCc2ccccc2)=CC1C=CC(O[Si](C)(C)C(C)(C)C)C1CCCC1.

What is the InChIKey of methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate?

The InChIKey is RMDNHKUIPLUZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O4SSi/c1-36(2,3)42(5,6)40-32(29-20-14-15-21-29)25-24-30-27-33(41-26-16-19-28-17-10-9-11-18-28)35(38)31(30)22-12-7-8-13-23-34(37)39-4/h9-11,17-18,22,24-25,27,29-30,32H,8,13-16,19-21,23,26H2,1-6H3.

What are the key properties of methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate?

methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate has a molecular weight of 606.95 g/mol, XLogP of 8.85, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate is sourced from PubChem (CID 54274035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).