2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid

C11H8O6 — CID 174487032

IUPAC2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid
SMILESO=C1OCCOC(=O)c2ccc1cc2C(=O)O
InChIInChI=1S/C11H8O6/c12-9(13)8-5-6-1-2-7(8)11(15)17-4-3-16-10(6)14/h1-2,5H,3-4H2,(H,12,13)
InChIKeyJJBMITXDVGXSNK-UHFFFAOYSA-N
MW236.18 g/mol
LogP0.71
Rot. Bonds1

About 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid

2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid (PubChem CID 174487032) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid.

Molecular Properties

Compound Name2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid
PubChem CID174487032
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Name2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid
SMILESO=C1OCCOC(=O)c2ccc1cc2C(=O)O
InChIInChI=1S/C11H8O6/c12-9(13)8-5-6-1-2-7(8)11(15)17-4-3-16-10(6)14/h1-2,5H,3-4H2,(H,12,13)
InChIKeyJJBMITXDVGXSNK-UHFFFAOYSA-N
XLogP0.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid with MolForge

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Related Compounds

2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde
CID 174487031
bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 160870634
3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
CID 15089685
3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene-2,7,12,17,22,27-hexone
CID 15089684
tetrakis(3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione);tetrakis(2-sulfobenzene-1,3-dicarboxylic acid)
CID 173348493
7,10-dioxatricyclo[10.2.2.22,5]octadeca-1(15),2(18),3,5(17),12(16),13-hexaene-6,11-dione
CID 67910781
3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid
CID 158672923
2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 4133179
cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 66700297
7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168067
3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol
CID 174502496
3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione
CID 13353178

Frequently Asked Questions

What is the IUPAC name of 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid?
The IUPAC name of 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid (CID 174487032) is 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid.
What is the SMILES notation for 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid?
The canonical SMILES for 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid is O=C1OCCOC(=O)c2ccc1cc2C(=O)O.
What is the InChIKey of 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid?
The InChIKey is JJBMITXDVGXSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6/c12-9(13)8-5-6-1-2-7(8)11(15)17-4-3-16-10(6)14/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid?
2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid has a molecular weight of 236.18 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid is sourced from PubChem (CID 174487032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).