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

C12H13IO5 — CID 12013179

IUPACdimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(I)C(=O)CC2C1
InChIInChI=1S/C12H13IO5/c1-17-10(15)12(11(16)18-2)4-6-3-8(14)9(13)7(6)5-12/h6H,3-5H2,1-2H3
InChIKeyQHBHPEUBZBWTIG-UHFFFAOYSA-N
MW364.14 g/mol
LogP1.39
Rot. Bonds2

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

dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 12013179) has the molecular formula C12H13IO5 and a molecular weight of 364.14 g/mol. Its IUPAC name is dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID12013179
Molecular FormulaC12H13IO5
Molecular Weight364.14 g/mol
Exact Mass363.98
IUPAC Namedimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(I)C(=O)CC2C1
InChIInChI=1S/C12H13IO5/c1-17-10(15)12(11(16)18-2)4-6-3-8(14)9(13)7(6)5-12/h6H,3-5H2,1-2H3
InChIKeyQHBHPEUBZBWTIG-UHFFFAOYSA-N
XLogP1.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11142280
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505
dimethyl (3R,3aS)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11736851
Dimethyl 5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11746673
diethyl (3aR)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11808093
Dimethyl 5-oxo-6-trimethylgermyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 12013178

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 12013179) is dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(I)C(=O)CC2C1.
What is the InChIKey of dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is QHBHPEUBZBWTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO5/c1-17-10(15)12(11(16)18-2)4-6-3-8(14)9(13)7(6)5-12/h6H,3-5H2,1-2H3.
What are the key properties of dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 364.14 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 12013179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).