dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate

C16H20O6 — CID 78060447

IUPACdimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)COCC(=O)C(C)=C2C1
InChIInChI=1S/C16H20O6/c1-9-7-22-8-13(17)10(2)12-6-16(5-11(9)12,14(18)20-3)15(19)21-4/h5-8H2,1-4H3
InChIKeyUNMCLHGATFXEDK-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.34
Rot. Bonds2

About dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate

dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate (PubChem CID 78060447) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
PubChem CID78060447
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namedimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)COCC(=O)C(C)=C2C1
InChIInChI=1S/C16H20O6/c1-9-7-22-8-13(17)10(2)12-6-16(5-11(9)12,14(18)20-3)15(19)21-4/h5-8H2,1-4H3
InChIKeyUNMCLHGATFXEDK-UHFFFAOYSA-N
XLogP1.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate?
The IUPAC name of dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate (CID 78060447) is dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate.
What is the SMILES notation for dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate?
The canonical SMILES for dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)COCC(=O)C(C)=C2C1.
What is the InChIKey of dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate?
The InChIKey is UNMCLHGATFXEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-9-7-22-8-13(17)10(2)12-6-16(5-11(9)12,14(18)20-3)15(19)21-4/h5-8H2,1-4H3.
What are the key properties of dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate?
dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate is sourced from PubChem (CID 78060447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).