[(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate

C14H19F3O5 — CID 100945924

IUPAC[(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCC1(C)CCC[C@](C)([C@H]2OC(=O)C[C@@H]2OC(=O)C(F)(F)F)O1
InChIInChI=1S/C14H19F3O5/c1-12(2)5-4-6-13(3,22-12)10-8(7-9(18)21-10)20-11(19)14(15,16)17/h8,10H,4-7H2,1-3H3/t8-,10-,13+/m0/s1
InChIKeyNEFDEECOHBARDE-GMOODISLSA-N
MW324.30 g/mol
LogP2.51
Rot. Bonds2

About [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate

[(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 100945924) has the molecular formula C14H19F3O5 and a molecular weight of 324.30 g/mol. Its IUPAC name is [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID100945924
Molecular FormulaC14H19F3O5
Molecular Weight324.30 g/mol
Exact Mass324.12
IUPAC Name[(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCC1(C)CCC[C@](C)([C@H]2OC(=O)C[C@@H]2OC(=O)C(F)(F)F)O1
InChIInChI=1S/C14H19F3O5/c1-12(2)5-4-6-13(3,22-12)10-8(7-9(18)21-10)20-11(19)14(15,16)17/h8,10H,4-7H2,1-3H3/t8-,10-,13+/m0/s1
InChIKeyNEFDEECOHBARDE-GMOODISLSA-N
XLogP2.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate (CID 100945924) is [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate is CC1(C)CCC[C@](C)([C@H]2OC(=O)C[C@@H]2OC(=O)C(F)(F)F)O1.
What is the InChIKey of [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is NEFDEECOHBARDE-GMOODISLSA-N. The full InChI is InChI=1S/C14H19F3O5/c1-12(2)5-4-6-13(3,22-12)10-8(7-9(18)21-10)20-11(19)14(15,16)17/h8,10H,4-7H2,1-3H3/t8-,10-,13+/m0/s1.
What are the key properties of [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate?
[(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 324.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 100945924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).