[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate

C12H19F3O6S — CID 118121691

IUPAC[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate
SMILESCCC1O[C@@H](OC(C)=O)C(S(=O)(=O)OC(F)(F)F)[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H19F3O6S/c1-5-9-6(2)7(3)10(11(20-9)19-8(4)16)22(17,18)21-12(13,14)15/h6-7,9-11H,5H2,1-4H3/t6-,7-,9?,10?,11+/m0/s1
InChIKeyQGIOQAIULBQPRJ-NEAWIJRPSA-N
MW348.34 g/mol
LogP2.19
Rot. Bonds4

About [(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate

[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate (PubChem CID 118121691) has the molecular formula C12H19F3O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is [(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate
PubChem CID118121691
Molecular FormulaC12H19F3O6S
Molecular Weight348.34 g/mol
Exact Mass348.09
IUPAC Name[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate
SMILESCCC1O[C@@H](OC(C)=O)C(S(=O)(=O)OC(F)(F)F)[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H19F3O6S/c1-5-9-6(2)7(3)10(11(20-9)19-8(4)16)22(17,18)21-12(13,14)15/h6-7,9-11H,5H2,1-4H3/t6-,7-,9?,10?,11+/m0/s1
InChIKeyQGIOQAIULBQPRJ-NEAWIJRPSA-N
XLogP2.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate?
The IUPAC name of [(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate (CID 118121691) is [(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate.
What is the SMILES notation for [(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate?
The canonical SMILES for [(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate is CCC1O[C@@H](OC(C)=O)C(S(=O)(=O)OC(F)(F)F)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate?
The InChIKey is QGIOQAIULBQPRJ-NEAWIJRPSA-N. The full InChI is InChI=1S/C12H19F3O6S/c1-5-9-6(2)7(3)10(11(20-9)19-8(4)16)22(17,18)21-12(13,14)15/h6-7,9-11H,5H2,1-4H3/t6-,7-,9?,10?,11+/m0/s1.
What are the key properties of [(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate?
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate has a molecular weight of 348.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate is sourced from PubChem (CID 118121691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).