ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate

C16H30O4Si — CID 5468988

IUPACethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/C(=O)OCC
InChIInChI=1S/C16H30O4Si/c1-8-10-14(20-21(6,7)16(3,4)5)13(17)11-12-15(18)19-9-2/h8,10-14,17H,9H2,1-7H3/b10-8+,12-11+/t13-,14-/m0/s1
InChIKeySORUWOFRPURMIT-CJVQNTMISA-N
MW314.50 g/mol
LogP3.43
Rot. Bonds7

About ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate

ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate (PubChem CID 5468988) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate
PubChem CID5468988
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Nameethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/C(=O)OCC
InChIInChI=1S/C16H30O4Si/c1-8-10-14(20-21(6,7)16(3,4)5)13(17)11-12-15(18)19-9-2/h8,10-14,17H,9H2,1-7H3/b10-8+,12-11+/t13-,14-/m0/s1
InChIKeySORUWOFRPURMIT-CJVQNTMISA-N
XLogP3.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate?
The IUPAC name of ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate (CID 5468988) is ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate?
The canonical SMILES for ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate?
The InChIKey is SORUWOFRPURMIT-CJVQNTMISA-N. The full InChI is InChI=1S/C16H30O4Si/c1-8-10-14(20-21(6,7)16(3,4)5)13(17)11-12-15(18)19-9-2/h8,10-14,17H,9H2,1-7H3/b10-8+,12-11+/t13-,14-/m0/s1.
What are the key properties of ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate?
ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate has a molecular weight of 314.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,5S,6E)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyocta-2,6-dienoate is sourced from PubChem (CID 5468988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).