3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid

C12H12O4 — CID 91944703

IUPAC3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid
SMILESO=C(O)C1C2C=CC3CC4OC(=O)C1C4C32
InChIInChI=1S/C12H12O4/c13-11(14)8-5-2-1-4-3-6-9(7(4)5)10(8)12(15)16-6/h1-2,4-10H,3H2,(H,13,14)
InChIKeyAMYYBIVBXBNUBS-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.68
Rot. Bonds1

About 3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid

3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid (PubChem CID 91944703) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid
PubChem CID91944703
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid
SMILESO=C(O)C1C2C=CC3CC4OC(=O)C1C4C32
InChIInChI=1S/C12H12O4/c13-11(14)8-5-2-1-4-3-6-9(7(4)5)10(8)12(15)16-6/h1-2,4-10H,3H2,(H,13,14)
InChIKeyAMYYBIVBXBNUBS-UHFFFAOYSA-N
XLogP0.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 57034590
(2R,3aR,4S,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 57085845
methyl (3aR,4S,5S,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70525399
3-Hydroxy-1,2,2a,3,4,4a,6a,6b-octahydrocyclopenta[cd]pentalene-1,2-dicarboxylic acid
CID 577275
10-Hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20677739
11-Oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686270
methyl (4S,5S)-4-[(E)-1-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70525530
methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70525582
methyl (3aR,4S,5S,6aR)-4-(8-hydroxyoct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70526541
methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70526542
methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70598259
10,10-Dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 88214371

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid?
The IUPAC name of 3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid (CID 91944703) is 3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid is O=C(O)C1C2C=CC3CC4OC(=O)C1C4C32.
What is the InChIKey of 3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid?
The InChIKey is AMYYBIVBXBNUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-11(14)8-5-2-1-4-3-6-9(7(4)5)10(8)12(15)16-6/h1-2,4-10H,3H2,(H,13,14).
What are the key properties of 3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid?
3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid is sourced from PubChem (CID 91944703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).