2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate

C15H26O5SSi — CID 123263416

IUPAC2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate
SMILESCC(=O)SCCC=CC(CC(=O)OCC[Si](C)(C)C)OC=O
InChIInChI=1S/C15H26O5SSi/c1-13(17)21-9-6-5-7-14(20-12-16)11-15(18)19-8-10-22(2,3)4/h5,7,12,14H,6,8-11H2,1-4H3
InChIKeyPHVYTTYSQXLAOB-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.03
Rot. Bonds11

About 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate

2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate (PubChem CID 123263416) has the molecular formula C15H26O5SSi and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate
PubChem CID123263416
Molecular FormulaC15H26O5SSi
Molecular Weight346.52 g/mol
Exact Mass346.13
IUPAC Name2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate
SMILESCC(=O)SCCC=CC(CC(=O)OCC[Si](C)(C)C)OC=O
InChIInChI=1S/C15H26O5SSi/c1-13(17)21-9-6-5-7-14(20-12-16)11-15(18)19-8-10-22(2,3)4/h5,7,12,14H,6,8-11H2,1-4H3
InChIKeyPHVYTTYSQXLAOB-UHFFFAOYSA-N
XLogP3.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate?
The IUPAC name of 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate (CID 123263416) is 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate is CC(=O)SCCC=CC(CC(=O)OCC[Si](C)(C)C)OC=O.
What is the InChIKey of 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate?
The InChIKey is PHVYTTYSQXLAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5SSi/c1-13(17)21-9-6-5-7-14(20-12-16)11-15(18)19-8-10-22(2,3)4/h5,7,12,14H,6,8-11H2,1-4H3.
What are the key properties of 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate?
2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate has a molecular weight of 346.52 g/mol, XLogP of 3.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate is sourced from PubChem (CID 123263416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).