ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate

C22H21F3O3 — CID 102043079

IUPACethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
SMILESCCOC(=O)C1=CC[C@@](c2ccc(C)cc2)(C(F)(F)F)O[C@@H]1c1ccccc1
InChIInChI=1S/C22H21F3O3/c1-3-27-20(26)18-13-14-21(22(23,24)25,17-11-9-15(2)10-12-17)28-19(18)16-7-5-4-6-8-16/h4-13,19H,3,14H2,1-2H3/t19-,21-/m1/s1
InChIKeyGFKCGHBHBRPVJZ-TZIWHRDSSA-N
MW390.40 g/mol
LogP5.40
Rot. Bonds4

About ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate

ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate (PubChem CID 102043079) has the molecular formula C22H21F3O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
PubChem CID102043079
Molecular FormulaC22H21F3O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Nameethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
SMILESCCOC(=O)C1=CC[C@@](c2ccc(C)cc2)(C(F)(F)F)O[C@@H]1c1ccccc1
InChIInChI=1S/C22H21F3O3/c1-3-27-20(26)18-13-14-21(22(23,24)25,17-11-9-15(2)10-12-17)28-19(18)16-7-5-4-6-8-16/h4-13,19H,3,14H2,1-2H3/t19-,21-/m1/s1
InChIKeyGFKCGHBHBRPVJZ-TZIWHRDSSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate?
The IUPAC name of ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate (CID 102043079) is ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate.
What is the SMILES notation for ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate?
The canonical SMILES for ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate is CCOC(=O)C1=CC[C@@](c2ccc(C)cc2)(C(F)(F)F)O[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate?
The InChIKey is GFKCGHBHBRPVJZ-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H21F3O3/c1-3-27-20(26)18-13-14-21(22(23,24)25,17-11-9-15(2)10-12-17)28-19(18)16-7-5-4-6-8-16/h4-13,19H,3,14H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate?
ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate is sourced from PubChem (CID 102043079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).