(1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid

C10H10I2O4 — CID 102319804

IUPAC(1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid
SMILESO=C(O)[C@]12C[C@]3(I)C[C@@]1(I)C[C@]3(C(=O)O)C2
InChIInChI=1S/C10H10I2O4/c11-9-2-7(5(13)14)1-8(9,6(15)16)3-10(7,12)4-9/h1-4H2,(H,13,14)(H,15,16)/t7-,8-,9-,10-/m0/s1
InChIKeyJTONJXBARVRYBA-XKNYDFJKSA-N
MW447.99 g/mol
LogP2.08
Rot. Bonds2

About (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid

(1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid (PubChem CID 102319804) has the molecular formula C10H10I2O4 and a molecular weight of 447.99 g/mol. Its IUPAC name is (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid
PubChem CID102319804
Molecular FormulaC10H10I2O4
Molecular Weight447.99 g/mol
Exact Mass447.87
IUPAC Name(1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid
SMILESO=C(O)[C@]12C[C@]3(I)C[C@@]1(I)C[C@]3(C(=O)O)C2
InChIInChI=1S/C10H10I2O4/c11-9-2-7(5(13)14)1-8(9,6(15)16)3-10(7,12)4-9/h1-4H2,(H,13,14)(H,15,16)/t7-,8-,9-,10-/m0/s1
InChIKeyJTONJXBARVRYBA-XKNYDFJKSA-N
XLogP2.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid?
The IUPAC name of (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid (CID 102319804) is (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid.
What is the SMILES notation for (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid?
The canonical SMILES for (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid is O=C(O)[C@]12C[C@]3(I)C[C@@]1(I)C[C@]3(C(=O)O)C2.
What is the InChIKey of (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid?
The InChIKey is JTONJXBARVRYBA-XKNYDFJKSA-N. The full InChI is InChI=1S/C10H10I2O4/c11-9-2-7(5(13)14)1-8(9,6(15)16)3-10(7,12)4-9/h1-4H2,(H,13,14)(H,15,16)/t7-,8-,9-,10-/m0/s1.
What are the key properties of (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid?
(1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid has a molecular weight of 447.99 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,7S)-5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid is sourced from PubChem (CID 102319804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).