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

C15H30O4Si — CID 11358559

IUPACethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O4Si/c1-7-18-14(17)10-8-9-13(16)11-12-19-20(5,6)15(2,3)4/h8,10,13,16H,7,9,11-12H2,1-6H3/b10-8+/t13-/m0/s1
InChIKeyKFKHMXNHJWVYSJ-FROQITRMSA-N
MW302.49 g/mol
LogP3.27
Rot. Bonds8

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

ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate (PubChem CID 11358559) has the molecular formula C15H30O4Si and a molecular weight of 302.49 g/mol. Its IUPAC name is ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate
PubChem CID11358559
Molecular FormulaC15H30O4Si
Molecular Weight302.49 g/mol
Exact Mass302.19
IUPAC Nameethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O4Si/c1-7-18-14(17)10-8-9-13(16)11-12-19-20(5,6)15(2,3)4/h8,10,13,16H,7,9,11-12H2,1-6H3/b10-8+/t13-/m0/s1
InChIKeyKFKHMXNHJWVYSJ-FROQITRMSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11032864
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
Ethyl-(4S,6-octadienoate
CID 5468988
Methyl (2E)(4S)-6-hydroxy-5,5-dimethyl-4-(1,1,2,2-tetramethyl-1-silapropoxy)hex-2-enoate
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Ethyl (4R*,5R*)-(E)-4-hydroxy-5-(tert-butyldimethylsilyl)oxy-2-hexenoate
CID 11493008
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
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(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-6-one
CID 11107972
methyl (E)-3-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxiran-2-yl]prop-2-enoate
CID 11108924
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
methyl (E,4R,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
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ethyl (E,4R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxyhept-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate?
The IUPAC name of ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate (CID 11358559) is ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate.
What is the SMILES notation for ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate?
The canonical SMILES for ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate is CCOC(=O)/C=C/C[C@H](O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate?
The InChIKey is KFKHMXNHJWVYSJ-FROQITRMSA-N. The full InChI is InChI=1S/C15H30O4Si/c1-7-18-14(17)10-8-9-13(16)11-12-19-20(5,6)15(2,3)4/h8,10,13,16H,7,9,11-12H2,1-6H3/b10-8+/t13-/m0/s1.
What are the key properties of ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate?
ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate has a molecular weight of 302.49 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate is sourced from PubChem (CID 11358559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).