3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate

C17H16ClF3O6 — CID 53386655

IUPAC3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C=C(C(=O)OC)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H16ClF3O6/c1-3-26-15(23)13-11(9-4-6-10(18)7-5-9)8-12(14(22)25-2)27-16(13,24)17(19,20)21/h4-8,11,13,24H,3H2,1-2H3/t11-,13+,16-/m0/s1
InChIKeyGORDSMXFOOGSOH-GHJWDPDVSA-N
MW408.76 g/mol
LogP2.94
Rot. Bonds4

About 3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate

3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate (PubChem CID 53386655) has the molecular formula C17H16ClF3O6 and a molecular weight of 408.76 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate
PubChem CID53386655
Molecular FormulaC17H16ClF3O6
Molecular Weight408.76 g/mol
Exact Mass408.06
IUPAC Name3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C=C(C(=O)OC)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H16ClF3O6/c1-3-26-15(23)13-11(9-4-6-10(18)7-5-9)8-12(14(22)25-2)27-16(13,24)17(19,20)21/h4-8,11,13,24H,3H2,1-2H3/t11-,13+,16-/m0/s1
InChIKeyGORDSMXFOOGSOH-GHJWDPDVSA-N
XLogP2.94
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate (CID 53386655) is 3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate is CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C=C(C(=O)OC)O[C@]1(O)C(F)(F)F.
What is the InChIKey of 3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate?
The InChIKey is GORDSMXFOOGSOH-GHJWDPDVSA-N. The full InChI is InChI=1S/C17H16ClF3O6/c1-3-26-15(23)13-11(9-4-6-10(18)7-5-9)8-12(14(22)25-2)27-16(13,24)17(19,20)21/h4-8,11,13,24H,3H2,1-2H3/t11-,13+,16-/m0/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate has a molecular weight of 408.76 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-3,6-dicarboxylate is sourced from PubChem (CID 53386655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).