(1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid

C11H10O2 — CID 124923045

IUPAC(1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid
SMILESO=C(O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32
InChIInChI=1S/C11H10O2/c12-11(13)9-5-7-2-1-6-3-4-8(9)10(6)7/h1-8,10H,(H,12,13)/t6-,7+,8-,10+/m1/s1
InChIKeyIQTLWVGPDBQIMN-JIOCBJNQSA-N
MW174.20 g/mol
LogP1.62
Rot. Bonds1

About (1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid

(1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid (PubChem CID 124923045) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is (1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid
PubChem CID124923045
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name(1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid
SMILESO=C(O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32
InChIInChI=1S/C11H10O2/c12-11(13)9-5-7-2-1-6-3-4-8(9)10(6)7/h1-8,10H,(H,12,13)/t6-,7+,8-,10+/m1/s1
InChIKeyIQTLWVGPDBQIMN-JIOCBJNQSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,7R,10R)-2-[(1R,4S,7S,10S)-2-tricyclo[5.2.1.04,10]deca-2,5,8-trienyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene
CID 125036364
tetracyclo[6.2.2.23,6.02,7]tetradeca-9,11,13-triene-4,5-dione
CID 14893582
methyl (1R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate
CID 10633545
ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate
CID 11975867
(1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid
CID 98185128
dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate
CID 3471455
(4E)-bicyclo[6.2.0]deca-4,9-diene-9-carboxylic acid
CID 153422541
6-amino-3a,7a-dihydro-1H-indole-3-carboxylic acid
CID 112712191
bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride
CID 87131779
1,2-dimethyl-3a,7a-dihydroindole-4-carboxylic acid
CID 112712568
6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid
CID 142979886
5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid
CID 112713295

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid?
The IUPAC name of (1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid (CID 124923045) is (1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid.
What is the SMILES notation for (1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid?
The canonical SMILES for (1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid is O=C(O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32.
What is the InChIKey of (1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid?
The InChIKey is IQTLWVGPDBQIMN-JIOCBJNQSA-N. The full InChI is InChI=1S/C11H10O2/c12-11(13)9-5-7-2-1-6-3-4-8(9)10(6)7/h1-8,10H,(H,12,13)/t6-,7+,8-,10+/m1/s1.
What are the key properties of (1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid?
(1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid has a molecular weight of 174.20 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,10S)-tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxylic acid is sourced from PubChem (CID 124923045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).