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

C12H14I2O4 — CID 102319805

IUPACdimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
SMILESCOC(=O)[C@]12C[C@]3(I)C[C@@]1(I)C[C@]3(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/t9-,10-,11-,12-/m0/s1
InChIKeySJGBETSJUYXJSQ-BJDJZHNGSA-N
MW476.05 g/mol
LogP2.25
Rot. Bonds2

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

dimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate (PubChem CID 102319805) has the molecular formula C12H14I2O4 and a molecular weight of 476.05 g/mol. Its IUPAC name is dimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
PubChem CID102319805
Molecular FormulaC12H14I2O4
Molecular Weight476.05 g/mol
Exact Mass475.90
IUPAC Namedimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
SMILESCOC(=O)[C@]12C[C@]3(I)C[C@@]1(I)C[C@]3(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/t9-,10-,11-,12-/m0/s1
InChIKeySJGBETSJUYXJSQ-BJDJZHNGSA-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 (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate (CID 102319805) is dimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate is COC(=O)[C@]12C[C@]3(I)C[C@@]1(I)C[C@]3(C(=O)OC)C2.
What is the InChIKey of dimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate?
The InChIKey is SJGBETSJUYXJSQ-BJDJZHNGSA-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/t9-,10-,11-,12-/m0/s1.
What are the key properties of dimethyl (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate?
dimethyl (1S,3S,5S,7S)-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 (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate is sourced from PubChem (CID 102319805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).