dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate

C12H14O6 — CID 605502

IUPACdimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C2CC(=O)CC12
InChIInChI=1S/C12H14O6/c1-17-11(15)8-6-3-5(13)4-7(6)9(10(8)14)12(16)18-2/h6-9H,3-4H2,1-2H3
InChIKeyWJDLMNYETVEWHR-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.26
Rot. Bonds2

About dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate

dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate (PubChem CID 605502) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate
PubChem CID605502
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C2CC(=O)CC12
InChIInChI=1S/C12H14O6/c1-17-11(15)8-6-3-5(13)4-7(6)9(10(8)14)12(16)18-2/h6-9H,3-4H2,1-2H3
InChIKeyWJDLMNYETVEWHR-UHFFFAOYSA-N
XLogP-0.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.26
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 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate (CID 605502) is dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)C2CC(=O)CC12.
What is the InChIKey of dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
The InChIKey is WJDLMNYETVEWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-17-11(15)8-6-3-5(13)4-7(6)9(10(8)14)12(16)18-2/h6-9H,3-4H2,1-2H3.
What are the key properties of dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate is sourced from PubChem (CID 605502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).