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

C36H52O5SSi — CID 56989157

IUPACmethyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(SCCCc2ccccc2)=CC1C=CC(O[Si](C)(C)C(C)(C)C)C1CCCC1
InChIInChI=1S/C36H52O5SSi/c1-36(2,3)43(5,6)41-31(28-19-13-14-20-28)24-23-29-26-32(42-25-15-18-27-16-9-7-10-17-27)35(39)34(29)30(37)21-11-8-12-22-33(38)40-4/h7,9-10,16-17,23-24,26,28-31,34,37H,8,12-15,18-20,22,25H2,1-6H3
InChIKeyXBCLKIMVIBFQBR-UHFFFAOYSA-N
MW624.96 g/mol
LogP7.90
Rot. Bonds14

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

methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (PubChem CID 56989157) has the molecular formula C36H52O5SSi and a molecular weight of 624.96 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-yl]-7-hydroxyhept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
PubChem CID56989157
Molecular FormulaC36H52O5SSi
Molecular Weight624.96 g/mol
Exact Mass624.33
IUPAC Namemethyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(SCCCc2ccccc2)=CC1C=CC(O[Si](C)(C)C(C)(C)C)C1CCCC1
InChIInChI=1S/C36H52O5SSi/c1-36(2,3)43(5,6)41-31(28-19-13-14-20-28)24-23-29-26-32(42-25-15-18-27-16-9-7-10-17-27)35(39)34(29)30(37)21-11-8-12-22-33(38)40-4/h7,9-10,16-17,23-24,26,28-31,34,37H,8,12-15,18-20,22,25H2,1-6H3
InChIKeyXBCLKIMVIBFQBR-UHFFFAOYSA-N
XLogP7.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.96
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate with MolForge

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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-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-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (CID 56989157) is methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-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-(3-phenylpropylsulfanyl)cyclopent-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-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is COC(=O)CCCC#CC(O)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-yl]-7-hydroxyhept-5-ynoate?
The InChIKey is XBCLKIMVIBFQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O5SSi/c1-36(2,3)43(5,6)41-31(28-19-13-14-20-28)24-23-29-26-32(42-25-15-18-27-16-9-7-10-17-27)35(39)34(29)30(37)21-11-8-12-22-33(38)40-4/h7,9-10,16-17,23-24,26,28-31,34,37H,8,12-15,18-20,22,25H2,1-6H3.
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-yl]-7-hydroxyhept-5-ynoate?
methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate has a molecular weight of 624.96 g/mol, XLogP of 7.90, 14 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-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is sourced from PubChem (CID 56989157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).