(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid

C13H12O4 — CID 11876849

IUPAC(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)O)[C@@H]2c3ccccc3[C@H]21
InChIInChI=1S/C13H12O4/c14-12(15)8-5-9(13(16)17)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-11H,5H2,(H,14,15)(H,16,17)/t8-,9+,10-,11-/m0/s1
InChIKeyXICWQWQBIJGOQP-VLEAKVRGSA-N
MW232.23 g/mol
LogP1.67
Rot. Bonds2

About (2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid

(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid (PubChem CID 11876849) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid
PubChem CID11876849
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)O)[C@@H]2c3ccccc3[C@H]21
InChIInChI=1S/C13H12O4/c14-12(15)8-5-9(13(16)17)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-11H,5H2,(H,14,15)(H,16,17)/t8-,9+,10-,11-/m0/s1
InChIKeyXICWQWQBIJGOQP-VLEAKVRGSA-N
XLogP1.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid?
The IUPAC name of (2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid (CID 11876849) is (2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid.
What is the SMILES notation for (2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid?
The canonical SMILES for (2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)O)[C@@H]2c3ccccc3[C@H]21.
What is the InChIKey of (2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid?
The InChIKey is XICWQWQBIJGOQP-VLEAKVRGSA-N. The full InChI is InChI=1S/C13H12O4/c14-12(15)8-5-9(13(16)17)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-11H,5H2,(H,14,15)(H,16,17)/t8-,9+,10-,11-/m0/s1.
What are the key properties of (2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid?
(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid is sourced from PubChem (CID 11876849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).