ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate

C28H50O5Si — CID 132992371

IUPACethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate
SMILESCCOC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@H](C)[C@@H](C)O
InChIInChI=1S/C28H50O5Si/c1-12-32-26(31)18-17-21(3)27(33-34(10,11)28(7,8)9)23(5)19-22(4)25(30)16-14-13-15-20(2)24(6)29/h13-18,20-24,27,29H,12,19H2,1-11H3/b15-13+,16-14+,18-17+/t20-,21-,22+,23-,24+,27+/m0/s1
InChIKeyDOXZDIYXZJXFPT-CLEFOGMTSA-N
MW494.79 g/mol
LogP6.49
Rot. Bonds14

About ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate

ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate (PubChem CID 132992371) has the molecular formula C28H50O5Si and a molecular weight of 494.79 g/mol. Its IUPAC name is ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate.

Molecular Properties

Compound Nameethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate
PubChem CID132992371
Molecular FormulaC28H50O5Si
Molecular Weight494.79 g/mol
Exact Mass494.34
IUPAC Nameethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate
SMILESCCOC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@H](C)[C@@H](C)O
InChIInChI=1S/C28H50O5Si/c1-12-32-26(31)18-17-21(3)27(33-34(10,11)28(7,8)9)23(5)19-22(4)25(30)16-14-13-15-20(2)24(6)29/h13-18,20-24,27,29H,12,19H2,1-11H3/b15-13+,16-14+,18-17+/t20-,21-,22+,23-,24+,27+/m0/s1
InChIKeyDOXZDIYXZJXFPT-CLEFOGMTSA-N
XLogP6.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.79
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate?
The IUPAC name of ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate (CID 132992371) is ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate.
What is the SMILES notation for ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate?
The canonical SMILES for ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate is CCOC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@H](C)[C@@H](C)O.
What is the InChIKey of ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate?
The InChIKey is DOXZDIYXZJXFPT-CLEFOGMTSA-N. The full InChI is InChI=1S/C28H50O5Si/c1-12-32-26(31)18-17-21(3)27(33-34(10,11)28(7,8)9)23(5)19-22(4)25(30)16-14-13-15-20(2)24(6)29/h13-18,20-24,27,29H,12,19H2,1-11H3/b15-13+,16-14+,18-17+/t20-,21-,22+,23-,24+,27+/m0/s1.
What are the key properties of ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate?
ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate has a molecular weight of 494.79 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate is sourced from PubChem (CID 132992371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).