[(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate

C9H9F3O4 — CID 23272815

IUPAC[(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=C(C(F)(F)F)O[C@H]1C
InChIInChI=1S/C9H9F3O4/c1-4-8(16-5(2)13)6(14)3-7(15-4)9(10,11)12/h3-4,8H,1-2H3/t4-,8-/m0/s1
InChIKeyRXSDMQPERWKCPZ-NVNXEXLPSA-N
MW238.16 g/mol
LogP1.35
Rot. Bonds1

About [(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate

[(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate (PubChem CID 23272815) has the molecular formula C9H9F3O4 and a molecular weight of 238.16 g/mol. Its IUPAC name is [(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate
PubChem CID23272815
Molecular FormulaC9H9F3O4
Molecular Weight238.16 g/mol
Exact Mass238.05
IUPAC Name[(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=C(C(F)(F)F)O[C@H]1C
InChIInChI=1S/C9H9F3O4/c1-4-8(16-5(2)13)6(14)3-7(15-4)9(10,11)12/h3-4,8H,1-2H3/t4-,8-/m0/s1
InChIKeyRXSDMQPERWKCPZ-NVNXEXLPSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate (CID 23272815) is [(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate is CC(=O)O[C@@H]1C(=O)C=C(C(F)(F)F)O[C@H]1C.
What is the InChIKey of [(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate?
The InChIKey is RXSDMQPERWKCPZ-NVNXEXLPSA-N. The full InChI is InChI=1S/C9H9F3O4/c1-4-8(16-5(2)13)6(14)3-7(15-4)9(10,11)12/h3-4,8H,1-2H3/t4-,8-/m0/s1.
What are the key properties of [(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate?
[(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate has a molecular weight of 238.16 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-methyl-4-oxo-6-(trifluoromethyl)-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 23272815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).