methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate

C10H11I3O2 — CID 102386940

IUPACmethyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate
SMILESCOC(=O)C12CC3(I)CC1(I)CC3(I)C2
InChIInChI=1S/C10H11I3O2/c1-15-6(14)7-2-9(12)4-8(7,11)5-10(9,13)3-7/h2-5H2,1H3
InChIKeyAKZGLVVHHAXUTA-UHFFFAOYSA-N
MW543.91 g/mol
LogP3.27
Rot. Bonds1

About methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate

methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate (PubChem CID 102386940) has the molecular formula C10H11I3O2 and a molecular weight of 543.91 g/mol. Its IUPAC name is methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate
PubChem CID102386940
Molecular FormulaC10H11I3O2
Molecular Weight543.91 g/mol
Exact Mass543.79
IUPAC Namemethyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate
SMILESCOC(=O)C12CC3(I)CC1(I)CC3(I)C2
InChIInChI=1S/C10H11I3O2/c1-15-6(14)7-2-9(12)4-8(7,11)5-10(9,13)3-7/h2-5H2,1H3
InChIKeyAKZGLVVHHAXUTA-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.91
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate?
The IUPAC name of methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate (CID 102386940) is methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate.
What is the SMILES notation for methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate?
The canonical SMILES for methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate is COC(=O)C12CC3(I)CC1(I)CC3(I)C2.
What is the InChIKey of methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate?
The InChIKey is AKZGLVVHHAXUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11I3O2/c1-15-6(14)7-2-9(12)4-8(7,11)5-10(9,13)3-7/h2-5H2,1H3.
What are the key properties of methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate?
methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate has a molecular weight of 543.91 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate is sourced from PubChem (CID 102386940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).