diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate

C13H14Br2O6 — CID 11729596

IUPACdiethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate
SMILESCCOC(=O)c1c(CBr)oc(CBr)c(C(=O)OCC)c1=O
InChIInChI=1S/C13H14Br2O6/c1-3-19-12(17)9-7(5-14)21-8(6-15)10(11(9)16)13(18)20-4-2/h3-6H2,1-2H3
InChIKeyFFGOSFBGIRPWBX-UHFFFAOYSA-N
MW426.06 g/mol
LogP2.78
Rot. Bonds6

About diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate

diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate (PubChem CID 11729596) has the molecular formula C13H14Br2O6 and a molecular weight of 426.06 g/mol. Its IUPAC name is diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate
PubChem CID11729596
Molecular FormulaC13H14Br2O6
Molecular Weight426.06 g/mol
Exact Mass423.92
IUPAC Namediethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate
SMILESCCOC(=O)c1c(CBr)oc(CBr)c(C(=O)OCC)c1=O
InChIInChI=1S/C13H14Br2O6/c1-3-19-12(17)9-7(5-14)21-8(6-15)10(11(9)16)13(18)20-4-2/h3-6H2,1-2H3
InChIKeyFFGOSFBGIRPWBX-UHFFFAOYSA-N
XLogP2.78
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.06
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
CID 957562
Mls000737884
CID 222209
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
Diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate
CID 14373428
Ethyl 6-methyl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 12291204
2,6-Bis(bromomethyl)-3,5-di(methoxycarbonyl)-4h-pyran-4-one
CID 15420871
2,6-Diethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911681
4-Oxo-2,6-dipropyl-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911684
2,6-Dibutyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911689
2,6-Diisopropyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 129706999
ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate
CID 59755547
methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate
CID 87258770

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate (CID 11729596) is diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate is CCOC(=O)c1c(CBr)oc(CBr)c(C(=O)OCC)c1=O.
What is the InChIKey of diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate?
The InChIKey is FFGOSFBGIRPWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O6/c1-3-19-12(17)9-7(5-14)21-8(6-15)10(11(9)16)13(18)20-4-2/h3-6H2,1-2H3.
What are the key properties of diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate?
diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate has a molecular weight of 426.06 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate is sourced from PubChem (CID 11729596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).