8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid

C13H12O3 — CID 19098279

IUPAC8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid
SMILESO=C(O)c1cccc2c1OC1CCC=C2C1
InChIInChI=1S/C13H12O3/c14-13(15)11-6-2-5-10-8-3-1-4-9(7-8)16-12(10)11/h2-3,5-6,9H,1,4,7H2,(H,14,15)
InChIKeyMTQYGKHPDFGICE-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.71
Rot. Bonds1

About 8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid

8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid (PubChem CID 19098279) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid.

Molecular Properties

Compound Name8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid
PubChem CID19098279
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid
SMILESO=C(O)c1cccc2c1OC1CCC=C2C1
InChIInChI=1S/C13H12O3/c14-13(15)11-6-2-5-10-8-3-1-4-9(7-8)16-12(10)11/h2-3,5-6,9H,1,4,7H2,(H,14,15)
InChIKeyMTQYGKHPDFGICE-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid?
The IUPAC name of 8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid (CID 19098279) is 8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid.
What is the SMILES notation for 8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid?
The canonical SMILES for 8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid is O=C(O)c1cccc2c1OC1CCC=C2C1.
What is the InChIKey of 8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid?
The InChIKey is MTQYGKHPDFGICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-13(15)11-6-2-5-10-8-3-1-4-9(7-8)16-12(10)11/h2-3,5-6,9H,1,4,7H2,(H,14,15).
What are the key properties of 8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid?
8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxatricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5-tetraene-6-carboxylic acid is sourced from PubChem (CID 19098279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).