ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate

C15H28O4Si — CID 102483127

IUPACethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate
SMILESCCOC(=O)C#CC[C@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-7-18-14(17)10-8-9-13(16)11-12-19-20(5,6)15(2,3)4/h13,16H,7,9,11-12H2,1-6H3/t13-/m0/s1
InChIKeyOMBSBWOUFQNEFJ-ZDUSSCGKSA-N
MW300.47 g/mol
LogP2.72
Rot. Bonds6

About ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate

ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate (PubChem CID 102483127) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate.

Molecular Properties

Compound Nameethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate
PubChem CID102483127
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Nameethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate
SMILESCCOC(=O)C#CC[C@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-7-18-14(17)10-8-9-13(16)11-12-19-20(5,6)15(2,3)4/h13,16H,7,9,11-12H2,1-6H3/t13-/m0/s1
InChIKeyOMBSBWOUFQNEFJ-ZDUSSCGKSA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate?
The IUPAC name of ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate (CID 102483127) is ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate.
What is the SMILES notation for ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate?
The canonical SMILES for ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate is CCOC(=O)C#CC[C@H](O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate?
The InChIKey is OMBSBWOUFQNEFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-7-18-14(17)10-8-9-13(16)11-12-19-20(5,6)15(2,3)4/h13,16H,7,9,11-12H2,1-6H3/t13-/m0/s1.
What are the key properties of ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate?
ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate has a molecular weight of 300.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-ynoate is sourced from PubChem (CID 102483127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).