[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C18H19F3O5 — CID 100956115

IUPAC[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H](C)C[C@H]1CC=CC(=O)O1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H19F3O5/c1-12(11-14-9-6-10-15(22)26-14)25-16(23)17(24-2,18(19,20)21)13-7-4-3-5-8-13/h3-8,10,12,14H,9,11H2,1-2H3/t12-,14+,17+/m0/s1
InChIKeyYWUBZVGBERSRRR-DXCKQFNASA-N
MW372.34 g/mol
LogP3.28
Rot. Bonds6

About [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 100956115) has the molecular formula C18H19F3O5 and a molecular weight of 372.34 g/mol. Its IUPAC name is [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID100956115
Molecular FormulaC18H19F3O5
Molecular Weight372.34 g/mol
Exact Mass372.12
IUPAC Name[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H](C)C[C@H]1CC=CC(=O)O1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H19F3O5/c1-12(11-14-9-6-10-15(22)26-14)25-16(23)17(24-2,18(19,20)21)13-7-4-3-5-8-13/h3-8,10,12,14H,9,11H2,1-2H3/t12-,14+,17+/m0/s1
InChIKeyYWUBZVGBERSRRR-DXCKQFNASA-N
XLogP3.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate
CID 164888857
[(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 122363578
[(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10649314
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
[(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46868064
2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102424576
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11682853

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 100956115) is [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H](C)C[C@H]1CC=CC(=O)O1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is YWUBZVGBERSRRR-DXCKQFNASA-N. The full InChI is InChI=1S/C18H19F3O5/c1-12(11-14-9-6-10-15(22)26-14)25-16(23)17(24-2,18(19,20)21)13-7-4-3-5-8-13/h3-8,10,12,14H,9,11H2,1-2H3/t12-,14+,17+/m0/s1.
What are the key properties of [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 372.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 100956115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).