2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate

C13H20O5Si — CID 11300603

IUPAC2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate
SMILESC[C@@H]1C(=O)C=CC(=O)[C@]1(O)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C13H20O5Si/c1-9-10(14)5-6-11(15)13(9,17)12(16)18-7-8-19(2,3)4/h5-6,9,17H,7-8H2,1-4H3/t9-,13+/m1/s1
InChIKeyLHJLEVGXFOKUPQ-RNCFNFMXSA-N
MW284.38 g/mol
LogP0.94
Rot. Bonds4

About 2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate

2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate (PubChem CID 11300603) has the molecular formula C13H20O5Si and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate
PubChem CID11300603
Molecular FormulaC13H20O5Si
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate
SMILESC[C@@H]1C(=O)C=CC(=O)[C@]1(O)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C13H20O5Si/c1-9-10(14)5-6-11(15)13(9,17)12(16)18-7-8-19(2,3)4/h5-6,9,17H,7-8H2,1-4H3/t9-,13+/m1/s1
InChIKeyLHJLEVGXFOKUPQ-RNCFNFMXSA-N
XLogP0.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate (CID 11300603) is 2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate is C[C@@H]1C(=O)C=CC(=O)[C@]1(O)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate?
The InChIKey is LHJLEVGXFOKUPQ-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H20O5Si/c1-9-10(14)5-6-11(15)13(9,17)12(16)18-7-8-19(2,3)4/h5-6,9,17H,7-8H2,1-4H3/t9-,13+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate?
2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11300603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).