trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate

C14H17IO6 — CID 102386947

IUPACtrimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate
SMILESCOC(=O)C12CC3(C(=O)OC)CC1(I)CC3(C(=O)OC)C2
InChIInChI=1S/C14H17IO6/c1-19-8(16)11-4-13(10(18)21-3)5-12(11,9(17)20-2)7-14(13,15)6-11/h4-7H2,1-3H3
InChIKeyOBEAAAXOSWWSGT-UHFFFAOYSA-N
MW408.19 g/mol
LogP1.24
Rot. Bonds3

About trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate

trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate (PubChem CID 102386947) has the molecular formula C14H17IO6 and a molecular weight of 408.19 g/mol. Its IUPAC name is trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate
PubChem CID102386947
Molecular FormulaC14H17IO6
Molecular Weight408.19 g/mol
Exact Mass408.01
IUPAC Nametrimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate
SMILESCOC(=O)C12CC3(C(=O)OC)CC1(I)CC3(C(=O)OC)C2
InChIInChI=1S/C14H17IO6/c1-19-8(16)11-4-13(10(18)21-3)5-12(11,9(17)20-2)7-14(13,15)6-11/h4-7H2,1-3H3
InChIKeyOBEAAAXOSWWSGT-UHFFFAOYSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate?
The IUPAC name of trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate (CID 102386947) is trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate.
What is the SMILES notation for trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate?
The canonical SMILES for trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate is COC(=O)C12CC3(C(=O)OC)CC1(I)CC3(C(=O)OC)C2.
What is the InChIKey of trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate?
The InChIKey is OBEAAAXOSWWSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO6/c1-19-8(16)11-4-13(10(18)21-3)5-12(11,9(17)20-2)7-14(13,15)6-11/h4-7H2,1-3H3.
What are the key properties of trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate?
trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate has a molecular weight of 408.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate is sourced from PubChem (CID 102386947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).