methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate

C9H11F3O3 — CID 7323299

IUPACmethyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)CC(C)=CCO1
InChIInChI=1S/C9H11F3O3/c1-6-3-4-15-8(5-6,7(13)14-2)9(10,11)12/h3H,4-5H2,1-2H3/t8-/m0/s1
InChIKeyQGAOROYWZNPGAX-QMMMGPOBSA-N
MW224.18 g/mol
LogP1.83
Rot. Bonds1

About methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate

methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate (PubChem CID 7323299) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
PubChem CID7323299
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Namemethyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)CC(C)=CCO1
InChIInChI=1S/C9H11F3O3/c1-6-3-4-15-8(5-6,7(13)14-2)9(10,11)12/h3H,4-5H2,1-2H3/t8-/m0/s1
InChIKeyQGAOROYWZNPGAX-QMMMGPOBSA-N
XLogP1.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.83
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

methyl 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920697
methyl 4-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920698
methyl 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920699
ethyl 3,3-difluoro-2-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 86690124
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
CID 134590702
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate
CID 162726624
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-4-methyl-, diethyl ester
CID 565258
methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323297
methyl (6R)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323298
methyl (6R)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323300
methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323301
methyl (6R)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323302

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
The IUPAC name of methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate (CID 7323299) is methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
The canonical SMILES for methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate is COC(=O)[C@]1(C(F)(F)F)CC(C)=CCO1.
What is the InChIKey of methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
The InChIKey is QGAOROYWZNPGAX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-6-3-4-15-8(5-6,7(13)14-2)9(10,11)12/h3H,4-5H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate has a molecular weight of 224.18 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate is sourced from PubChem (CID 7323299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).