(2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid

C11H10O3 — CID 134972391

IUPAC(2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid
SMILESO=C1C=C[C@]2(C(=O)O)C3C=CC(C3)C12
InChIInChI=1S/C11H10O3/c12-8-3-4-11(10(13)14)7-2-1-6(5-7)9(8)11/h1-4,6-7,9H,5H2,(H,13,14)/t6?,7?,9?,11-/m0/s1
InChIKeyHTJATBSCOTZHLX-UQXIVWOUSA-N
MW190.20 g/mol
LogP1.02
Rot. Bonds1

About (2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid

(2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid (PubChem CID 134972391) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid
PubChem CID134972391
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid
SMILESO=C1C=C[C@]2(C(=O)O)C3C=CC(C3)C12
InChIInChI=1S/C11H10O3/c12-8-3-4-11(10(13)14)7-2-1-6(5-7)9(8)11/h1-4,6-7,9H,5H2,(H,13,14)/t6?,7?,9?,11-/m0/s1
InChIKeyHTJATBSCOTZHLX-UQXIVWOUSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 303490
CID 303490
20beta-carboxylconidiogenone C
CID 156580951
Bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid
CID 573479
Ethyl 5-oxotricyclo[5.2.1.0<2,6>]deca-3,8-diene-2-carboxylate
CID 4170118
5-Oxotricyclo[5,2,1,0 2,6]deca-3,8-diene-2-carboxylic acid
CID 13621228
5-t-Butylcarboxynorbornene
CID 22218989
ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
CID 58635903
Tricyclo[5,2,1,0 1,5]dec-8-en-6-carboxylic
CID 129738701
Tricyclo[5.2.1.02,6]deca-4,8-diene-1,4-dicarboxylic acid
CID 285933
3-Acetylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 12470056
(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid
CID 10921361
(1R,2S,3R,4S)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11816389

Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid?
The IUPAC name of (2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid (CID 134972391) is (2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid.
What is the SMILES notation for (2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid?
The canonical SMILES for (2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid is O=C1C=C[C@]2(C(=O)O)C3C=CC(C3)C12.
What is the InChIKey of (2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid?
The InChIKey is HTJATBSCOTZHLX-UQXIVWOUSA-N. The full InChI is InChI=1S/C11H10O3/c12-8-3-4-11(10(13)14)7-2-1-6(5-7)9(8)11/h1-4,6-7,9H,5H2,(H,13,14)/t6?,7?,9?,11-/m0/s1.
What are the key properties of (2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid?
(2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid has a molecular weight of 190.20 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylic acid is sourced from PubChem (CID 134972391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).