diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate

C15H18O8 — CID 15420878

IUPACdiethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(COC(C)=O)c(C(=O)OCC)c1=O
InChIInChI=1S/C15H18O8/c1-5-20-14(18)11-8(3)23-10(7-22-9(4)16)12(13(11)17)15(19)21-6-2/h5-7H2,1-4H3
InChIKeyBHGIVAZUQNUENL-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.36
Rot. Bonds6

About diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate

diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate (PubChem CID 15420878) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate
PubChem CID15420878
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Namediethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(COC(C)=O)c(C(=O)OCC)c1=O
InChIInChI=1S/C15H18O8/c1-5-20-14(18)11-8(3)23-10(7-22-9(4)16)12(13(11)17)15(19)21-6-2/h5-7H2,1-4H3
InChIKeyBHGIVAZUQNUENL-UHFFFAOYSA-N
XLogP1.36
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
CID 957562
Mls000737884
CID 222209
2,6-Trifluoromethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 129707036
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
dimethyl 4-oxo-2-(trifluoromethyl)-6-(isopropyl)-4-H-pyran-3,5-dicarboxylate
CID 14373431
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
Methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate
CID 101117299

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate (CID 15420878) is diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate is CCOC(=O)c1c(C)oc(COC(C)=O)c(C(=O)OCC)c1=O.
What is the InChIKey of diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate?
The InChIKey is BHGIVAZUQNUENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c1-5-20-14(18)11-8(3)23-10(7-22-9(4)16)12(13(11)17)15(19)21-6-2/h5-7H2,1-4H3.
What are the key properties of diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate?
diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate has a molecular weight of 326.30 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(acetyloxymethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate is sourced from PubChem (CID 15420878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).