ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate

C30H36ClNO3SSi — CID 90979797

IUPACethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate
SMILESCCOC(=O)C(Cl)=CCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)=Cc1csc(C)n1
InChIInChI=1S/C30H36ClNO3SSi/c1-7-34-29(33)27(31)18-19-28(22(2)20-24-21-36-23(3)32-24)35-37(30(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-18,20-21,28H,7,19H2,1-6H3
InChIKeyCASJLOLWLXOXKI-UHFFFAOYSA-N
MW554.23 g/mol
LogP6.88
Rot. Bonds10

About ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate

ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate (PubChem CID 90979797) has the molecular formula C30H36ClNO3SSi and a molecular weight of 554.23 g/mol. Its IUPAC name is ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate
PubChem CID90979797
Molecular FormulaC30H36ClNO3SSi
Molecular Weight554.23 g/mol
Exact Mass553.19
IUPAC Nameethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate
SMILESCCOC(=O)C(Cl)=CCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)=Cc1csc(C)n1
InChIInChI=1S/C30H36ClNO3SSi/c1-7-34-29(33)27(31)18-19-28(22(2)20-24-21-36-23(3)32-24)35-37(30(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-18,20-21,28H,7,19H2,1-6H3
InChIKeyCASJLOLWLXOXKI-UHFFFAOYSA-N
XLogP6.88
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.23
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate?
The IUPAC name of ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate (CID 90979797) is ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate.
What is the SMILES notation for ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate?
The canonical SMILES for ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate is CCOC(=O)C(Cl)=CCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)=Cc1csc(C)n1.
What is the InChIKey of ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate?
The InChIKey is CASJLOLWLXOXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClNO3SSi/c1-7-34-29(33)27(31)18-19-28(22(2)20-24-21-36-23(3)32-24)35-37(30(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-18,20-21,28H,7,19H2,1-6H3.
What are the key properties of ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate?
ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate has a molecular weight of 554.23 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-chloro-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate is sourced from PubChem (CID 90979797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).