methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate

C33H46O5SSi — CID 172793179

About methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate

methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (PubChem CID 172793179) has the molecular formula C33H46O5SSi and a molecular weight of 582.88 g/mol. Its IUPAC name is methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate.

Molecular Properties

• Compound Name: methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
• PubChem CID: 172793179
• Molecular Formula: C33H46O5SSi
• Molecular Weight: 582.88 g/mol
• Exact Mass: 582.28
• IUPAC Name: methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
• SMILES: COC(=O)CCCC#CC(O)C1C(=O)C(Sc2ccccc2)=CC1C=CC(O[Si](C)(C)C(C)(C)C)C1CCCC1
• InChI: InChI=1S/C33H46O5SSi/c1-33(2,3)40(5,6)38-28(24-15-13-14-16-24)22-21-25-23-29(39-26-17-9-7-10-18-26)32(36)31(25)27(34)19-11-8-12-20-30(35)37-4/h7,9-10,17-18,21-25,27-28,31,34H,8,12-16,20H2,1-6H3
• InChIKey: PVSIZXXVYIOCKQ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.88
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': '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-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?

The IUPAC name of methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (CID 172793179) is methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate.

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

The canonical SMILES for methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is COC(=O)CCCC#CC(O)C1C(=O)C(Sc2ccccc2)=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-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?

The InChIKey is PVSIZXXVYIOCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O5SSi/c1-33(2,3)40(5,6)38-28(24-15-13-14-16-24)22-21-25-23-29(39-26-17-9-7-10-18-26)32(36)31(25)27(34)19-11-8-12-20-30(35)37-4/h7,9-10,17-18,21-25,27-28,31,34H,8,12-16,20H2,1-6H3.

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

methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate has a molecular weight of 582.88 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is sourced from PubChem (CID 172793179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).