methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate

C8H9F3O3 — CID 7323297

IUPACmethyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)CC=CCO1
InChIInChI=1S/C8H9F3O3/c1-13-6(12)7(8(9,10)11)4-2-3-5-14-7/h2-3H,4-5H2,1H3/t7-/m0/s1
InChIKeyPWRVOHRDESZIIS-ZETCQYMHSA-N
MW210.15 g/mol
LogP1.44
Rot. Bonds1

About methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate

methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate (PubChem CID 7323297) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
PubChem CID7323297
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Namemethyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)CC=CCO1
InChIInChI=1S/C8H9F3O3/c1-13-6(12)7(8(9,10)11)4-2-3-5-14-7/h2-3H,4-5H2,1H3/t7-/m0/s1
InChIKeyPWRVOHRDESZIIS-ZETCQYMHSA-N
XLogP1.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylic acid
CID 14898807
methyl 6-(trifluoromethyl)-2,5-dihydrothiopyran-6-carboxylate
CID 53310625
methyl 3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 4920699
ethyl 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
propan-2-yl 2-(trifluoromethyl)oxirane-2-carboxylate
CID 87993908
methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate
CID 129284313
dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
CID 15827639
methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate
CID 134995463
cyclohexyl (2R)-2-(trifluoromethyl)oxirane-2-carboxylate
CID 87994580
methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate
CID 59050089
2-methoxycarbonyl-3H-furan-2-carboxylic acid
CID 141135172

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
The IUPAC name of methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate (CID 7323297) is methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
The canonical SMILES for methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate is COC(=O)[C@]1(C(F)(F)F)CC=CCO1.
What is the InChIKey of methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
The InChIKey is PWRVOHRDESZIIS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-13-6(12)7(8(9,10)11)4-2-3-5-14-7/h2-3H,4-5H2,1H3/t7-/m0/s1.
What are the key properties of methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate has a molecular weight of 210.15 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate is sourced from PubChem (CID 7323297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).