ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate

C20H36O4SSi — CID 22827429

IUPACethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate
SMILESCCOC(=O)CCCCCCSC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C20H36O4SSi/c1-7-23-19(22)12-10-8-9-11-13-25-18-15-16(14-17(18)21)24-26(5,6)20(2,3)4/h15-16H,7-14H2,1-6H3/t16-/m0/s1
InChIKeyZAWLUWLGYTWVGA-INIZCTEOSA-N
MW400.66 g/mol
LogP5.48
Rot. Bonds11

About ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate

ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate (PubChem CID 22827429) has the molecular formula C20H36O4SSi and a molecular weight of 400.66 g/mol. Its IUPAC name is ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate.

Molecular Properties

Compound Nameethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate
PubChem CID22827429
Molecular FormulaC20H36O4SSi
Molecular Weight400.66 g/mol
Exact Mass400.21
IUPAC Nameethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate
SMILESCCOC(=O)CCCCCCSC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C20H36O4SSi/c1-7-23-19(22)12-10-8-9-11-13-25-18-15-16(14-17(18)21)24-26(5,6)20(2,3)4/h15-16H,7-14H2,1-6H3/t16-/m0/s1
InChIKeyZAWLUWLGYTWVGA-INIZCTEOSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 55.48
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'}

Analyze ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate 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

butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 11133051
ethyl 4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]butanoate
CID 101036975
ethyl 6-(4-formylphenyl)sulfanylhexanoate
CID 113384677
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium
CID 58637017
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate
CID 11005096
sodium;diethyl decanedioate;hydride
CID 173076435
diethyl icosanedioate
CID 5058538
ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
CID 103705443
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
[(Z)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hex-4-enyl] [tert-butyl(dimethyl)silyl]formate
CID 70589487
2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid
CID 81229762

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate?
The IUPAC name of ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate (CID 22827429) is ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate.
What is the SMILES notation for ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate?
The canonical SMILES for ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate is CCOC(=O)CCCCCCSC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate?
The InChIKey is ZAWLUWLGYTWVGA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H36O4SSi/c1-7-23-19(22)12-10-8-9-11-13-25-18-15-16(14-17(18)21)24-26(5,6)20(2,3)4/h15-16H,7-14H2,1-6H3/t16-/m0/s1.
What are the key properties of ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate?
ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate has a molecular weight of 400.66 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate is sourced from PubChem (CID 22827429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).