dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate

C12H14I2O4 — CID 102386941

IUPACdimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
SMILESCOC(=O)C12CC3(I)CC1(I)CC3(C(=O)OC)C2
InChIInChI=1S/C12H14I2O4/c1-17-7(15)9-3-10(8(16)18-2)5-11(9,13)6-12(10,14)4-9/h3-6H2,1-2H3
InChIKeySJGBETSJUYXJSQ-UHFFFAOYSA-N
MW476.05 g/mol
LogP2.25
Rot. Bonds2

About dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate

dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate (PubChem CID 102386941) has the molecular formula C12H14I2O4 and a molecular weight of 476.05 g/mol. Its IUPAC name is dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
PubChem CID102386941
Molecular FormulaC12H14I2O4
Molecular Weight476.05 g/mol
Exact Mass475.90
IUPAC Namedimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
SMILESCOC(=O)C12CC3(I)CC1(I)CC3(C(=O)OC)C2
InChIInChI=1S/C12H14I2O4/c1-17-7(15)9-3-10(8(16)18-2)5-11(9,13)6-12(10,14)4-9/h3-6H2,1-2H3
InChIKeySJGBETSJUYXJSQ-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate?
The IUPAC name of dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate (CID 102386941) is dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate is COC(=O)C12CC3(I)CC1(I)CC3(C(=O)OC)C2.
What is the InChIKey of dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate?
The InChIKey is SJGBETSJUYXJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14I2O4/c1-17-7(15)9-3-10(8(16)18-2)5-11(9,13)6-12(10,14)4-9/h3-6H2,1-2H3.
What are the key properties of dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate?
dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate has a molecular weight of 476.05 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate is sourced from PubChem (CID 102386941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).