(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C10H10O4-2 — CID 2054184

IUPAC(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESO=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C10H12O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)/p-2/t5-,6+,7-,8-/m1/s1
InChIKeyFUBZERMWPMTSEB-ULAWRXDQSA-L
MW194.19 g/mol
LogP-1.69
Rot. Bonds2

About (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 2054184) has the molecular formula C10H10O4-2 and a molecular weight of 194.19 g/mol. Its IUPAC name is (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID2054184
Molecular FormulaC10H10O4-2
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESO=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C10H12O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)/p-2/t5-,6+,7-,8-/m1/s1
InChIKeyFUBZERMWPMTSEB-ULAWRXDQSA-L
XLogP-1.69
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate 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 (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 2054184) is (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is FUBZERMWPMTSEB-ULAWRXDQSA-L. The full InChI is InChI=1S/C10H12O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)/p-2/t5-,6+,7-,8-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 194.19 g/mol, XLogP of -1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 2054184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).