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

C12H16O5 — CID 134857502

IUPACdimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate
SMILESCOC(=O)C1CC2CCCC2(C(=O)OC)C1=O
InChIInChI=1S/C12H16O5/c1-16-10(14)8-6-7-4-3-5-12(7,9(8)13)11(15)17-2/h7-8H,3-6H2,1-2H3
InChIKeyVFNRZABUYRNSMW-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.71
Rot. Bonds2

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

dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate (PubChem CID 134857502) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate
PubChem CID134857502
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate
SMILESCOC(=O)C1CC2CCCC2(C(=O)OC)C1=O
InChIInChI=1S/C12H16O5/c1-16-10(14)8-6-7-4-3-5-12(7,9(8)13)11(15)17-2/h7-8H,3-6H2,1-2H3
InChIKeyVFNRZABUYRNSMW-UHFFFAOYSA-N
XLogP0.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-oxo-octahydropentalene-1-carboxylate
CID 13697881
1,3,4,6-Pentalenetetracarboxylic acid, octahydro-2,5-dioxo-, tetramethyl ester
CID 283933
1,3-Cyclopentanedicarboxylic acid, 1,2-dimethyl-4,5-dioxo-, 1,3-diethyl ester
CID 175232
Tetramethyl octahydropentalene-1,3,4,6-tetracarboxylate
CID 246441
2,2-Diethyl 5-oxo-octahydropentalene-2,2-dicarboxylate
CID 15647195
1,1,3-Cyclopentanetricarboxylic acid, 5-hexyl-4-oxo-, 1,1,3-trimethyl ester
CID 3085966
Tetramethyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 356035
Tetratert-butyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate
CID 366339
Tetratert-butyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 366341
Tetramethyl 3a-methyl-2,5-dioxooctahydro-1,3,4,6-pentalenetetracarboxylate
CID 366344
Tetramethyl 3a-methyl-2,5-dioxo-6a-propyloctahydro-1,3,4,6-pentalenetetracarboxylate
CID 366346
3a,6a-Dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylic acid
CID 366347

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate?
The IUPAC name of dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate (CID 134857502) is dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate.
What is the SMILES notation for dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate?
The canonical SMILES for dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate is COC(=O)C1CC2CCCC2(C(=O)OC)C1=O.
What is the InChIKey of dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate?
The InChIKey is VFNRZABUYRNSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-16-10(14)8-6-7-4-3-5-12(7,9(8)13)11(15)17-2/h7-8H,3-6H2,1-2H3.
What are the key properties of dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate?
dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate is sourced from PubChem (CID 134857502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).