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

C12H14O6 — CID 605501

IUPACdimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate
SMILESCOC(=O)C1C(=O)CC2CC(=O)C(C(=O)OC)C21
InChIInChI=1S/C12H14O6/c1-17-11(15)9-6(13)3-5-4-7(14)10(8(5)9)12(16)18-2/h5,8-10H,3-4H2,1-2H3
InChIKeyKSEUUBFVCQERTM-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.26
Rot. Bonds2

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

dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate (PubChem CID 605501) 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-1,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate
PubChem CID605501
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate
SMILESCOC(=O)C1C(=O)CC2CC(=O)C(C(=O)OC)C21
InChIInChI=1S/C12H14O6/c1-17-11(15)9-6(13)3-5-4-7(14)10(8(5)9)12(16)18-2/h5,8-10H,3-4H2,1-2H3
InChIKeyKSEUUBFVCQERTM-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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Related Compounds

Methyl 2-oxo-octahydropentalene-1-carboxylate
CID 13697881
1,3,4,6-Pentalenetetracarboxylic acid, octahydro-2,5-dioxo-, tetramethyl ester
CID 283933
Tetramethyl octahydropentalene-1,3,4,6-tetracarboxylate
CID 246441
Dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
CID 13718204
3-[(Acetyl) (methoxycarbonyl)methyl]cyclopentanone
CID 9990312
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
1H,4H-3a,6a-Propanopentalene-1,3,4,6-tetracarboxylic acid, tetrahydro-7-methyl-2,5-dioxo-, tetramethyl ester
CID 366352

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate?
The IUPAC name of dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate (CID 605501) is dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate is COC(=O)C1C(=O)CC2CC(=O)C(C(=O)OC)C21.
What is the InChIKey of dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate?
The InChIKey is KSEUUBFVCQERTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-17-11(15)9-6(13)3-5-4-7(14)10(8(5)9)12(16)18-2/h5,8-10H,3-4H2,1-2H3.
What are the key properties of dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-dicarboxylate?
dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,6-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-1,6-dicarboxylate is sourced from PubChem (CID 605501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).