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

C12H16O5 — CID 86185382

IUPACdimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate
SMILESCOC(=O)C1C(=O)CC2CCCC21C(=O)OC
InChIInChI=1S/C12H16O5/c1-16-10(14)9-8(13)6-7-4-3-5-12(7,9)11(15)17-2/h7,9H,3-6H2,1-2H3
InChIKeyKYQLNOFSEURULM-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.71
Rot. Bonds2

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

dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate (PubChem CID 86185382) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate
PubChem CID86185382
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate
SMILESCOC(=O)C1C(=O)CC2CCCC21C(=O)OC
InChIInChI=1S/C12H16O5/c1-16-10(14)9-8(13)6-7-4-3-5-12(7,9)11(15)17-2/h7,9H,3-6H2,1-2H3
InChIKeyKYQLNOFSEURULM-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'}

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Related Compounds

tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
methyl 1-cyclohexyl-2-ethoxycyclopentane-1-carboxylate
CID 141100977
dimethyl (1S,2R,4R,5R)-4-fluorobicyclo[3.1.0]hexane-1,2-dicarboxylate
CID 177449401
methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate
CID 11127492
tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate
CID 92975608
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
dimethyl 7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-9,10-dicarboxylate
CID 14225572
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate
CID 6005824
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
methyl 4-oxobicyclo[3.2.1]octane-1-carboxylate
CID 12729447
methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate
CID 10609055

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate?
The IUPAC name of dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate (CID 86185382) is dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate.
What is the SMILES notation for dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate?
The canonical SMILES for dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate is COC(=O)C1C(=O)CC2CCCC21C(=O)OC.
What is the InChIKey of dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate?
The InChIKey is KYQLNOFSEURULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-16-10(14)9-8(13)6-7-4-3-5-12(7,9)11(15)17-2/h7,9H,3-6H2,1-2H3.
What are the key properties of dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate?
dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-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 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate is sourced from PubChem (CID 86185382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).