dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

C14H16O6 — CID 11851445

IUPACdimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C)oc(=O)c(C)c2C1
InChIInChI=1S/C14H16O6/c1-7-9-5-14(12(16)18-3,13(17)19-4)6-10(9)8(2)20-11(7)15/h5-6H2,1-4H3
InChIKeyJXDLWWRKYKXNKZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.69
Rot. Bonds2

About dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 11851445) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID11851445
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namedimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C)oc(=O)c(C)c2C1
InChIInChI=1S/C14H16O6/c1-7-9-5-14(12(16)18-3,13(17)19-4)6-10(9)8(2)20-11(7)15/h5-6H2,1-4H3
InChIKeyJXDLWWRKYKXNKZ-UHFFFAOYSA-N
XLogP0.69
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218246
Dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218247
Dimethyl 1-methyl-3-oxo-4-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 135063180
Dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 135068325
methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate
CID 135080197
Dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 177498956
Diethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 140059824
Diethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 140059826
dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate
CID 10913917
Dimethyl 4-methyl-3-oxo-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 11439163
Dimethyl 1,4-dimethylspiro[5,7-dihydrocyclopenta[c]pyran-3,1'-cyclohexane]-6,6-dicarboxylate
CID 44179546
dimethyl (4E)-3-methylidene-4-(1-prop-2-enoyloxyethylidene)cyclopentane-1,1-dicarboxylate
CID 44550084

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 11851445) is dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(C)oc(=O)c(C)c2C1.
What is the InChIKey of dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is JXDLWWRKYKXNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-7-9-5-14(12(16)18-3,13(17)19-4)6-10(9)8(2)20-11(7)15/h5-6H2,1-4H3.
What are the key properties of dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 11851445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).