(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid

C10H12O4 — CID 89358150

IUPAC(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(CC2)[C@H]1C(=O)O
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)/t5?,6?,7-,8-/m1/s1
InChIKeyFUBZERMWPMTSEB-DWYQZRHDSA-N
MW196.20 g/mol
LogP0.98
Rot. Bonds2

About (2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid

(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid (PubChem CID 89358150) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
PubChem CID89358150
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(CC2)[C@H]1C(=O)O
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)/t5?,6?,7-,8-/m1/s1
InChIKeyFUBZERMWPMTSEB-DWYQZRHDSA-N
XLogP0.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 129375300
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
(1R,2S,3R,4R)-3-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98524708
(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 2054184
3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036716
(2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 154871667
(1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922128
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7218089
(1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124713675
3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036806
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid?
The IUPAC name of (2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid (CID 89358150) is (2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid is O=C(O)[C@@H]1C2C=CC(CC2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid?
The InChIKey is FUBZERMWPMTSEB-DWYQZRHDSA-N. 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)/t5?,6?,7-,8-/m1/s1.
What are the key properties of (2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid?
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 89358150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).