ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate

C22H36O6Si — CID 15934810

IUPACethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H]1OCC/C(=C\C(=O)OCC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O6Si/c1-8-25-19(23)13-11-10-12-18-21(28-29(6,7)22(3,4)5)17(14-15-27-18)16-20(24)26-9-2/h10-13,16,18,21H,8-9,14-15H2,1-7H3/b12-10+,13-11+,17-16+/t18-,21+/m1/s1
InChIKeyCYQYRSXYLYHUPG-PAURMVCLSA-N
MW424.61 g/mol
LogP4.33
Rot. Bonds8

About ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate

ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate (PubChem CID 15934810) has the molecular formula C22H36O6Si and a molecular weight of 424.61 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
PubChem CID15934810
Molecular FormulaC22H36O6Si
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Nameethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H]1OCC/C(=C\C(=O)OCC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O6Si/c1-8-25-19(23)13-11-10-12-18-21(28-29(6,7)22(3,4)5)17(14-15-27-18)16-20(24)26-9-2/h10-13,16,18,21H,8-9,14-15H2,1-7H3/b12-10+,13-11+,17-16+/t18-,21+/m1/s1
InChIKeyCYQYRSXYLYHUPG-PAURMVCLSA-N
XLogP4.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate (CID 15934810) is ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate is CCOC(=O)/C=C/C=C/[C@H]1OCC/C(=C\C(=O)OCC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate?
The InChIKey is CYQYRSXYLYHUPG-PAURMVCLSA-N. The full InChI is InChI=1S/C22H36O6Si/c1-8-25-19(23)13-11-10-12-18-21(28-29(6,7)22(3,4)5)17(14-15-27-18)16-20(24)26-9-2/h10-13,16,18,21H,8-9,14-15H2,1-7H3/b12-10+,13-11+,17-16+/t18-,21+/m1/s1.
What are the key properties of ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate?
ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate has a molecular weight of 424.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate is sourced from PubChem (CID 15934810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).