16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C17H12O3 — CID 90254178

IUPAC16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)C1C(=O)C2c3ccccc3C1c1ccccc12
InChIInChI=1S/C17H12O3/c18-16-14-11-7-3-1-5-9(11)13(15(16)17(19)20)10-6-2-4-8-12(10)14/h1-8,13-15H,(H,19,20)
InChIKeyCHPQEKJIGCSRJN-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.55
Rot. Bonds1

About 16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 90254178) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID90254178
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)C1C(=O)C2c3ccccc3C1c1ccccc12
InChIInChI=1S/C17H12O3/c18-16-14-11-7-3-1-5-9(11)13(15(16)17(19)20)10-6-2-4-8-12(10)14/h1-8,13-15H,(H,19,20)
InChIKeyCHPQEKJIGCSRJN-UHFFFAOYSA-N
XLogP2.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of 16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 90254178) is 16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.
What is the SMILES notation for 16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for 16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is O=C(O)C1C(=O)C2c3ccccc3C1c1ccccc12.
What is the InChIKey of 16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is CHPQEKJIGCSRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3/c18-16-14-11-7-3-1-5-9(11)13(15(16)17(19)20)10-6-2-4-8-12(10)14/h1-8,13-15H,(H,19,20).
What are the key properties of 16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 90254178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).