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

C17H18O5 — CID 22001150

IUPACdimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C17H18O5/c1-10-13(16(18)20-3)15(12-8-6-5-7-9-12)14(11(2)22-10)17(19)21-4/h5-9,15H,1-4H3
InChIKeyXPZSMQUZBOPQAY-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.69
Rot. Bonds3

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

dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate (PubChem CID 22001150) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
PubChem CID22001150
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namedimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C17H18O5/c1-10-13(16(18)20-3)15(12-8-6-5-7-9-12)14(11(2)22-10)17(19)21-4/h5-9,15H,1-4H3
InChIKeyXPZSMQUZBOPQAY-UHFFFAOYSA-N
XLogP2.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate (CID 22001150) is dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate is COC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate?
The InChIKey is XPZSMQUZBOPQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-10-13(16(18)20-3)15(12-8-6-5-7-9-12)14(11(2)22-10)17(19)21-4/h5-9,15H,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 22001150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).