[(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate

C11H15F3O5 — CID 101136324

IUPAC[(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C[C@@H]1C[C@H](OC(=O)C(F)(F)F)[C@@H](C)CO1
InChIInChI=1S/C11H15F3O5/c1-6-5-18-7(4-9(15)17-2)3-8(6)19-10(16)11(12,13)14/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyPTFJFAKSJGUUBW-FXQIFTODSA-N
MW284.23 g/mol
LogP1.45
Rot. Bonds3

About [(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate

[(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate (PubChem CID 101136324) has the molecular formula C11H15F3O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is [(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate
PubChem CID101136324
Molecular FormulaC11H15F3O5
Molecular Weight284.23 g/mol
Exact Mass284.09
IUPAC Name[(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C[C@@H]1C[C@H](OC(=O)C(F)(F)F)[C@@H](C)CO1
InChIInChI=1S/C11H15F3O5/c1-6-5-18-7(4-9(15)17-2)3-8(6)19-10(16)11(12,13)14/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyPTFJFAKSJGUUBW-FXQIFTODSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate (CID 101136324) is [(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate is COC(=O)C[C@@H]1C[C@H](OC(=O)C(F)(F)F)[C@@H](C)CO1.
What is the InChIKey of [(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is PTFJFAKSJGUUBW-FXQIFTODSA-N. The full InChI is InChI=1S/C11H15F3O5/c1-6-5-18-7(4-9(15)17-2)3-8(6)19-10(16)11(12,13)14/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m0/s1.
What are the key properties of [(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate?
[(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 284.23 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101136324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).