2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid

C22H17O3+ — CID 4267794

IUPAC2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid
SMILESO=C(O)c1c2c([o+]c3c1CCc1ccccc1-3)-c1ccccc1CC2
InChIInChI=1S/C22H16O3/c23-22(24)19-17-11-9-13-5-1-3-7-15(13)20(17)25-21-16-8-4-2-6-14(16)10-12-18(19)21/h1-8H,9-12H2/p+1
InChIKeyQBFIAUWEFOUYDP-UHFFFAOYSA-O
MW329.38 g/mol
LogP4.79
Rot. Bonds1

About 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid

2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid (PubChem CID 4267794) has the molecular formula C22H17O3+ and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid.

Molecular Properties

Compound Name2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid
PubChem CID4267794
Molecular FormulaC22H17O3+
Molecular Weight329.38 g/mol
Exact Mass329.12
IUPAC Name2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid
SMILESO=C(O)c1c2c([o+]c3c1CCc1ccccc1-3)-c1ccccc1CC2
InChIInChI=1S/C22H16O3/c23-22(24)19-17-11-9-13-5-1-3-7-15(13)20(17)25-21-16-8-4-2-6-14(16)10-12-18(19)21/h1-8H,9-12H2/p+1
InChIKeyQBFIAUWEFOUYDP-UHFFFAOYSA-O
XLogP4.79
TPSA48.60 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-5,6-dihydro-2H-benzo[h]cinnoline-4-carboxylic acid
CID 10847727
2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride
CID 12872716
2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12957299
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid
CID 115057843
tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-6-carboxylic acid
CID 13281341
7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate
CID 44888076
2,3-dihydroinden-1-ylidenemethanediol
CID 14337503
9,10-dihydrophenanthrene;ethane
CID 143759681
phthalic acid;3,4,5,6-tetrahydrochrysene
CID 174338796
10-oxo-9H-anthracene-1,2,3,4-tetracarboxylic acid
CID 19860324

Frequently Asked Questions

What is the IUPAC name of 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid?
The IUPAC name of 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid (CID 4267794) is 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid.
What is the SMILES notation for 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid?
The canonical SMILES for 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid is O=C(O)c1c2c([o+]c3c1CCc1ccccc1-3)-c1ccccc1CC2.
What is the InChIKey of 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid?
The InChIKey is QBFIAUWEFOUYDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16O3/c23-22(24)19-17-11-9-13-5-1-3-7-15(13)20(17)25-21-16-8-4-2-6-14(16)10-12-18(19)21/h1-8H,9-12H2/p+1.
What are the key properties of 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid?
2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid is sourced from PubChem (CID 4267794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).