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'}

Analyze 2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate
CID 123987237
2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate
CID 90362165
2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate
CID 25105117
2-trimethylsilylethyl 5-oxopentanoate
CID 11127685
S-(3-trimethylsilylpropyl) ethanethioate
CID 58554711
(3S)-3-methyl-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid
CID 86665259
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-hydroxy-7-octanoylsulfanylhept-4-enoate
CID 161137990
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate
CID 25058652
2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123173495
2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123517406
2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123166637
[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azaniumylideneazanide
CID 140747628

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).