1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone

C12H14F6O4 — CID 102437138

IUPAC1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESCCO[C@@H]1C[C@H](OCC)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O1
InChIInChI=1S/C12H14F6O4/c1-3-20-6-5-7(21-4-2)22-10(12(16,17)18)8(6)9(19)11(13,14)15/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyWLUKWONQQFGMMD-BQBZGAKWSA-N
MW336.23 g/mol
LogP3.12
Rot. Bonds5

About 1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone

1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (PubChem CID 102437138) has the molecular formula C12H14F6O4 and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
PubChem CID102437138
Molecular FormulaC12H14F6O4
Molecular Weight336.23 g/mol
Exact Mass336.08
IUPAC Name1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESCCO[C@@H]1C[C@H](OCC)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O1
InChIInChI=1S/C12H14F6O4/c1-3-20-6-5-7(21-4-2)22-10(12(16,17)18)8(6)9(19)11(13,14)15/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyWLUKWONQQFGMMD-BQBZGAKWSA-N
XLogP3.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyclohexyloxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865296
ethyl 4-ethoxy-2-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865297
ethyl 2-cyclohexyloxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865298
ethyl 4-ethoxy-2-propoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865299
ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865300
ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865302
ethyl 6-(difluoromethyl)-4-ethoxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865303
ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865306
ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865307
ethyl 6-(difluoromethyl)-4-ethoxy-2-propoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865308
1-[2-ethoxy-4-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 13418460
1-[2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 13418461

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (CID 102437138) is 1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is CCO[C@@H]1C[C@H](OCC)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O1.
What is the InChIKey of 1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is WLUKWONQQFGMMD-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H14F6O4/c1-3-20-6-5-7(21-4-2)22-10(12(16,17)18)8(6)9(19)11(13,14)15/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of 1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 336.23 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2,4-diethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 102437138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).