diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate

C19H22O5 — CID 10065211

IUPACdiethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C19H22O5/c1-5-22-18(20)15-12(3)24-13(4)16(19(21)23-6-2)17(15)14-10-8-7-9-11-14/h7-11,17H,5-6H2,1-4H3
InChIKeyBUTMHFPJIIMPHS-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.47
Rot. Bonds5

About diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate (PubChem CID 10065211) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
PubChem CID10065211
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namediethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C19H22O5/c1-5-22-18(20)15-12(3)24-13(4)16(19(21)23-6-2)17(15)14-10-8-7-9-11-14/h7-11,17H,5-6H2,1-4H3
InChIKeyBUTMHFPJIIMPHS-UHFFFAOYSA-N
XLogP3.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate (CID 10065211) is diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate is CCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate?
The InChIKey is BUTMHFPJIIMPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-5-22-18(20)15-12(3)24-13(4)16(19(21)23-6-2)17(15)14-10-8-7-9-11-14/h7-11,17H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 10065211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).