(2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid

C13H14O2 — CID 21356022

IUPAC(2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid
SMILESO=C(O)C1[C@H]2c3ccccc3CCC[C@@H]12
InChIInChI=1S/C13H14O2/c14-13(15)12-10-7-3-5-8-4-1-2-6-9(8)11(10)12/h1-2,4,6,10-12H,3,5,7H2,(H,14,15)/t10-,11+,12?/m1/s1
InChIKeyPQGXDFMRRVWIHH-UBNQGINQSA-N
MW202.25 g/mol
LogP2.44
Rot. Bonds1

About (2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid

(2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid (PubChem CID 21356022) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid
PubChem CID21356022
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid
SMILESO=C(O)C1[C@H]2c3ccccc3CCC[C@@H]12
InChIInChI=1S/C13H14O2/c14-13(15)12-10-7-3-5-8-4-1-2-6-9(8)11(10)12/h1-2,4,6,10-12H,3,5,7H2,(H,14,15)/t10-,11+,12?/m1/s1
InChIKeyPQGXDFMRRVWIHH-UBNQGINQSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid?
The IUPAC name of (2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid (CID 21356022) is (2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid.
What is the SMILES notation for (2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid?
The canonical SMILES for (2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid is O=C(O)C1[C@H]2c3ccccc3CCC[C@@H]12.
What is the InChIKey of (2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid?
The InChIKey is PQGXDFMRRVWIHH-UBNQGINQSA-N. The full InChI is InChI=1S/C13H14O2/c14-13(15)12-10-7-3-5-8-4-1-2-6-9(8)11(10)12/h1-2,4,6,10-12H,3,5,7H2,(H,14,15)/t10-,11+,12?/m1/s1.
What are the key properties of (2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid?
(2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid has a molecular weight of 202.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid is sourced from PubChem (CID 21356022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).