2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate

C16H18O5 — CID 137393806

IUPAC2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate
SMILESCCOC(=O)C1=CCC(C(=O)OCc2ccccc2)OC1
InChIInChI=1S/C16H18O5/c1-2-19-15(17)13-8-9-14(20-11-13)16(18)21-10-12-6-4-3-5-7-12/h3-8,14H,2,9-11H2,1H3
InChIKeyYXRSEIRKLOSDDR-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.01
Rot. Bonds5

About 2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate

2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate (PubChem CID 137393806) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate
PubChem CID137393806
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate
SMILESCCOC(=O)C1=CCC(C(=O)OCc2ccccc2)OC1
InChIInChI=1S/C16H18O5/c1-2-19-15(17)13-8-9-14(20-11-13)16(18)21-10-12-6-4-3-5-7-12/h3-8,14H,2,9-11H2,1H3
InChIKeyYXRSEIRKLOSDDR-UHFFFAOYSA-N
XLogP2.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate?
The IUPAC name of 2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate (CID 137393806) is 2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate?
The canonical SMILES for 2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate is CCOC(=O)C1=CCC(C(=O)OCc2ccccc2)OC1.
What is the InChIKey of 2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate?
The InChIKey is YXRSEIRKLOSDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-2-19-15(17)13-8-9-14(20-11-13)16(18)21-10-12-6-4-3-5-7-12/h3-8,14H,2,9-11H2,1H3.
What are the key properties of 2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate?
2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate has a molecular weight of 290.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate is sourced from PubChem (CID 137393806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).