bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate

C27H24Al2O12 — CID 141375193

IUPACbis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate
SMILESO=C1O[Al](OC(=O)C2=CC3CCC2(C(=O)O[Al]2OC(=O)C4=CC5CCC4(C5)C(=O)O2)C3)OC(=O)C23CCC(C=C12)C3
InChIInChI=1S/3C9H10O4.2Al/c3*10-7(11)6-3-5-1-2-9(6,4-5)8(12)13;;/h3*3,5H,1-2,4H2,(H,10,11)(H,12,13);;/q;;;2*+3/p-6
InChIKeyQLBTUDLVMGOSCV-UHFFFAOYSA-H
MW594.44 g/mol
LogP1.42
Rot. Bonds4

About bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate

bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate (PubChem CID 141375193) has the molecular formula C27H24Al2O12 and a molecular weight of 594.44 g/mol. Its IUPAC name is bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate
PubChem CID141375193
Molecular FormulaC27H24Al2O12
Molecular Weight594.44 g/mol
Exact Mass594.09
IUPAC Namebis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate
SMILESO=C1O[Al](OC(=O)C2=CC3CCC2(C(=O)O[Al]2OC(=O)C4=CC5CCC4(C5)C(=O)O2)C3)OC(=O)C23CCC(C=C12)C3
InChIInChI=1S/3C9H10O4.2Al/c3*10-7(11)6-3-5-1-2-9(6,4-5)8(12)13;;/h3*3,5H,1-2,4H2,(H,10,11)(H,12,13);;/q;;;2*+3/p-6
InChIKeyQLBTUDLVMGOSCV-UHFFFAOYSA-H
XLogP1.42
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.44
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate with MolForge

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Related Compounds

dipropan-2-yl bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate
CID 139806757
bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate
CID 126511446
5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione
CID 166068702
1-(1-acetyl-2-bicyclo[2.2.1]hept-2-enyl)ethanone
CID 68854614
bicyclo[2.2.1]hept-2-ene-1,2-dicarboxamide
CID 87974900
methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 10633754
dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate
CID 134845423
dimethyl 5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 74135932
4-fluoro-1-phenylcyclohexane-1-carboxylic acid
CID 83853907
(1-methyl-2-bicyclo[2.2.1]hept-2-enyl) 2-chloroacetate
CID 88609876
[3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
CID 4861784
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 4919198

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate?
The IUPAC name of bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate (CID 141375193) is bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate?
The canonical SMILES for bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate is O=C1O[Al](OC(=O)C2=CC3CCC2(C(=O)O[Al]2OC(=O)C4=CC5CCC4(C5)C(=O)O2)C3)OC(=O)C23CCC(C=C12)C3.
What is the InChIKey of bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate?
The InChIKey is QLBTUDLVMGOSCV-UHFFFAOYSA-H. The full InChI is InChI=1S/3C9H10O4.2Al/c3*10-7(11)6-3-5-1-2-9(6,4-5)8(12)13;;/h3*3,5H,1-2,4H2,(H,10,11)(H,12,13);;/q;;;2*+3/p-6.
What are the key properties of bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate?
bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate has a molecular weight of 594.44 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 141375193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).