2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid

C13H8O3 — CID 14091958

IUPAC2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cccc3cccc(c23)O1
InChIInChI=1S/C13H8O3/c14-13(15)11-7-9-5-1-3-8-4-2-6-10(16-11)12(8)9/h1-7H,(H,14,15)
InChIKeyQCQCGDUOSYIGJR-UHFFFAOYSA-N
MW212.20 g/mol
LogP2.66
Rot. Bonds1

About 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid

2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid (PubChem CID 14091958) has the molecular formula C13H8O3 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid.

Molecular Properties

Compound Name2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid
PubChem CID14091958
Molecular FormulaC13H8O3
Molecular Weight212.20 g/mol
Exact Mass212.05
IUPAC Name2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cccc3cccc(c23)O1
InChIInChI=1S/C13H8O3/c14-13(15)11-7-9-5-1-3-8-4-2-6-10(16-11)12(8)9/h1-7H,(H,14,15)
InChIKeyQCQCGDUOSYIGJR-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid with MolForge

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Related Compounds

3-(4-iodophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
CID 156773549
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene
CID 87318965
carbonic acid;naphthalene
CID 23113462
bis(1,4-benzoxazepin-2-yl)methanone
CID 174424374
benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
acenaphthylene;benzene
CID 161131509
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160
1H-phenalene;propanoic acid
CID 174844804
2H-1,2-benzoxazine-3-carboxylic acid
CID 19106824

Frequently Asked Questions

What is the IUPAC name of 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid?
The IUPAC name of 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid (CID 14091958) is 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid.
What is the SMILES notation for 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid?
The canonical SMILES for 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid is O=C(O)C1=Cc2cccc3cccc(c23)O1.
What is the InChIKey of 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid?
The InChIKey is QCQCGDUOSYIGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O3/c14-13(15)11-7-9-5-1-3-8-4-2-6-10(16-11)12(8)9/h1-7H,(H,14,15).
What are the key properties of 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid?
2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-3-carboxylic acid is sourced from PubChem (CID 14091958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).