2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate

C23H36O5Si — CID 58304554

IUPAC2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/CC[C@@H](C=O)OC(C)(C)O)c1
InChIInChI=1S/C23H36O5Si/c1-17-14-18(2)21(22(25)27-12-13-29(5,6)7)19(15-17)10-8-9-11-20(16-24)28-23(3,4)26/h8,10,14-16,20,26H,9,11-13H2,1-7H3/b10-8+/t20-/m0/s1
InChIKeyKIIWXHDNIYTQFL-MFUYTVRRSA-N
MW420.62 g/mol
LogP4.90
Rot. Bonds11

About 2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate

2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate (PubChem CID 58304554) has the molecular formula C23H36O5Si and a molecular weight of 420.62 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate
PubChem CID58304554
Molecular FormulaC23H36O5Si
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Name2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/CC[C@@H](C=O)OC(C)(C)O)c1
InChIInChI=1S/C23H36O5Si/c1-17-14-18(2)21(22(25)27-12-13-29(5,6)7)19(15-17)10-8-9-11-20(16-24)28-23(3,4)26/h8,10,14-16,20,26H,9,11-13H2,1-7H3/b10-8+/t20-/m0/s1
InChIKeyKIIWXHDNIYTQFL-MFUYTVRRSA-N
XLogP4.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate?
The IUPAC name of 2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate (CID 58304554) is 2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate is Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/CC[C@@H](C=O)OC(C)(C)O)c1.
What is the InChIKey of 2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate?
The InChIKey is KIIWXHDNIYTQFL-MFUYTVRRSA-N. The full InChI is InChI=1S/C23H36O5Si/c1-17-14-18(2)21(22(25)27-12-13-29(5,6)7)19(15-17)10-8-9-11-20(16-24)28-23(3,4)26/h8,10,14-16,20,26H,9,11-13H2,1-7H3/b10-8+/t20-/m0/s1.
What are the key properties of 2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate?
2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate has a molecular weight of 420.62 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate is sourced from PubChem (CID 58304554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).