2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate

C20H40O4SSi2 — CID 123987237

IUPAC2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate
SMILESCC(=O)SCCC=C[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4SSi2/c1-17(21)25-14-11-10-12-18(24-27(8,9)20(2,3)4)16-19(22)23-13-15-26(5,6)7/h10,12,18H,11,13-16H2,1-9H3/t18-/m1/s1
InChIKeyATPMBHRZTRWHHT-GOSISDBHSA-N
MW432.78 g/mol
LogP5.87
Rot. Bonds11

About 2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate

2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate (PubChem CID 123987237) has the molecular formula C20H40O4SSi2 and a molecular weight of 432.78 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate
PubChem CID123987237
Molecular FormulaC20H40O4SSi2
Molecular Weight432.78 g/mol
Exact Mass432.22
IUPAC Name2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate
SMILESCC(=O)SCCC=C[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4SSi2/c1-17(21)25-14-11-10-12-18(24-27(8,9)20(2,3)4)16-19(22)23-13-15-26(5,6)7/h10,12,18H,11,13-16H2,1-9H3/t18-/m1/s1
InChIKeyATPMBHRZTRWHHT-GOSISDBHSA-N
XLogP5.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate
CID 90362165
2-trimethylsilylethyl 7-acetylsulfanyl-3-formyloxyhept-4-enoate
CID 123263416
2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate
CID 25105117
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 10401049
[tert-butyl(dimethyl)silyl] 3-acetylsulfanylpropanoate
CID 91713351
5-butylsulfonyl-1-phenyltetrazole;2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutanoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate;2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 161184549
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 15382070
(2E,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methylnona-2,6,8-trienal
CID 11774126
tert-butyl-[(E,3S)-7-iodohept-4-en-3-yl]oxy-dimethylsilane
CID 87999521
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 10565326
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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate?
The IUPAC name of 2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate (CID 123987237) is 2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate is CC(=O)SCCC=C[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate?
The InChIKey is ATPMBHRZTRWHHT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H40O4SSi2/c1-17(21)25-14-11-10-12-18(24-27(8,9)20(2,3)4)16-19(22)23-13-15-26(5,6)7/h10,12,18H,11,13-16H2,1-9H3/t18-/m1/s1.
What are the key properties of 2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate?
2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate has a molecular weight of 432.78 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (3S)-7-acetylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate is sourced from PubChem (CID 123987237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).