[(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C17H17F3O4 — CID 134928557

IUPAC[(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2ccc(C(F)(F)F)cc2)C=C[C@@H]1C(C)=O
InChIInChI=1S/C17H17F3O4/c1-10(21)14-7-8-15(24-16(14)9-23-11(2)22)12-3-5-13(6-4-12)17(18,19)20/h3-8,14-16H,9H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyCDNRZHLMMWUJRQ-OWCLPIDISA-N
MW342.31 g/mol
LogP3.47
Rot. Bonds4

About [(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134928557) has the molecular formula C17H17F3O4 and a molecular weight of 342.31 g/mol. Its IUPAC name is [(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134928557
Molecular FormulaC17H17F3O4
Molecular Weight342.31 g/mol
Exact Mass342.11
IUPAC Name[(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2ccc(C(F)(F)F)cc2)C=C[C@@H]1C(C)=O
InChIInChI=1S/C17H17F3O4/c1-10(21)14-7-8-15(24-16(14)9-23-11(2)22)12-3-5-13(6-4-12)17(18,19)20/h3-8,14-16H,9H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyCDNRZHLMMWUJRQ-OWCLPIDISA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6S)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11279791
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 144652849
[(2R,3S,6S)-3-ethenoxy-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 172704667
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
tert-butyl-[[(2R,3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane
CID 10839181
[(2R,3S,6S)-3-acetyloxy-6-(3-tert-butyl-4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10882973
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 86697578
[(2R,3S)-3-acetyloxy-6-(1,1-difluoro-2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102001872

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134928557) is [(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](c2ccc(C(F)(F)F)cc2)C=C[C@@H]1C(C)=O.
What is the InChIKey of [(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is CDNRZHLMMWUJRQ-OWCLPIDISA-N. The full InChI is InChI=1S/C17H17F3O4/c1-10(21)14-7-8-15(24-16(14)9-23-11(2)22)12-3-5-13(6-4-12)17(18,19)20/h3-8,14-16H,9H2,1-2H3/t14-,15+,16-/m1/s1.
What are the key properties of [(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 342.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-acetyl-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134928557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).