2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid

C12H8O3 — CID 90117914

IUPAC2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid
SMILESO=C(O)c1oc2cccc3c2c1CC=C3
InChIInChI=1S/C12H8O3/c13-12(14)11-8-5-1-3-7-4-2-6-9(15-11)10(7)8/h1-4,6H,5H2,(H,13,14)
InChIKeyYVVWTIGKXPCOIG-UHFFFAOYSA-N
MW200.19 g/mol
LogP2.70
Rot. Bonds1

About 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid

2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid (PubChem CID 90117914) has the molecular formula C12H8O3 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid.

Molecular Properties

Compound Name2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid
PubChem CID90117914
Molecular FormulaC12H8O3
Molecular Weight200.19 g/mol
Exact Mass200.05
IUPAC Name2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid
SMILESO=C(O)c1oc2cccc3c2c1CC=C3
InChIInChI=1S/C12H8O3/c13-12(14)11-8-5-1-3-7-4-2-6-9(15-11)10(7)8/h1-4,6H,5H2,(H,13,14)
InChIKeyYVVWTIGKXPCOIG-UHFFFAOYSA-N
XLogP2.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-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

Frequently Asked Questions

What is the IUPAC name of 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid?
The IUPAC name of 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid (CID 90117914) is 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid.
What is the SMILES notation for 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid?
The canonical SMILES for 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid is O=C(O)c1oc2cccc3c2c1CC=C3.
What is the InChIKey of 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid?
The InChIKey is YVVWTIGKXPCOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3/c13-12(14)11-8-5-1-3-7-4-2-6-9(15-11)10(7)8/h1-4,6H,5H2,(H,13,14).
What are the key properties of 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid?
2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxylic acid is sourced from PubChem (CID 90117914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).