methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate

C10H13F3O3 — CID 7323301

IUPACmethyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)CC(C)=C(C)CO1
InChIInChI=1S/C10H13F3O3/c1-6-4-9(8(14)15-3,10(11,12)13)16-5-7(6)2/h4-5H2,1-3H3/t9-/m0/s1
InChIKeyJXWPSSTYUHCORO-VIFPVBQESA-N
MW238.20 g/mol
LogP2.22
Rot. Bonds1

About methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate

methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate (PubChem CID 7323301) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
PubChem CID7323301
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Namemethyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)CC(C)=C(C)CO1
InChIInChI=1S/C10H13F3O3/c1-6-4-9(8(14)15-3,10(11,12)13)16-5-7(6)2/h4-5H2,1-3H3/t9-/m0/s1
InChIKeyJXWPSSTYUHCORO-VIFPVBQESA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.22
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
ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 11953641
ethyl (2R)-4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10877795
methyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 32502
methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323297
methyl (6R)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323298
methyl (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323299
methyl (6R)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323300
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)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
The IUPAC name of methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate (CID 7323301) is methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
The canonical SMILES for methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate is COC(=O)[C@]1(C(F)(F)F)CC(C)=C(C)CO1.
What is the InChIKey of methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
The InChIKey is JXWPSSTYUHCORO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13F3O3/c1-6-4-9(8(14)15-3,10(11,12)13)16-5-7(6)2/h4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate?
methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate has a molecular weight of 238.20 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate is sourced from PubChem (CID 7323301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).