bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione

C26H20O12 — CID 160870634

IUPACbis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.O=C1OCCOC(=O)c2ccc1cc2
InChIInChI=1S/C10H8O4.2C8H6O4/c11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;2*9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,5-6H2;2*1-4H,(H,9,10)(H,11,12)
InChIKeySLSBGFIPAWLEBG-UHFFFAOYSA-N
MW524.43 g/mol
LogP3.18
Rot. Bonds4

About bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione

bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione (PubChem CID 160870634) has the molecular formula C26H20O12 and a molecular weight of 524.43 g/mol. Its IUPAC name is bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione.

Molecular Properties

Compound Namebis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
PubChem CID160870634
Molecular FormulaC26H20O12
Molecular Weight524.43 g/mol
Exact Mass524.10
IUPAC Namebis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.O=C1OCCOC(=O)c2ccc1cc2
InChIInChI=1S/C10H8O4.2C8H6O4/c11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;2*9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,5-6H2;2*1-4H,(H,9,10)(H,11,12)
InChIKeySLSBGFIPAWLEBG-UHFFFAOYSA-N
XLogP3.18
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
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
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid
CID 174487032
3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione
CID 13353178
3-(3-carboxybenzoyl)benzoic acid
CID 754396

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
The IUPAC name of bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione (CID 160870634) is bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione.
What is the SMILES notation for bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
The canonical SMILES for bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione is O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.O=C1OCCOC(=O)c2ccc1cc2.
What is the InChIKey of bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
The InChIKey is SLSBGFIPAWLEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4.2C8H6O4/c11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;2*9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,5-6H2;2*1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione has a molecular weight of 524.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione is sourced from PubChem (CID 160870634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).