11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C13H12O4 — CID 20686268

IUPAC11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESO=C1OC(=O)C2C3CC(C12)C1C2C=CC(O2)C31
InChIInChI=1S/C13H12O4/c14-12-10-4-3-5(11(10)13(15)17-12)9-7-2-1-6(16-7)8(4)9/h1-2,4-11H,3H2
InChIKeyFQXGUKSDWJLGFC-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.52
Rot. Bonds

About 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 20686268) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

Compound Name11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID20686268
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESO=C1OC(=O)C2C3CC(C12)C1C2C=CC(O2)C31
InChIInChI=1S/C13H12O4/c14-12-10-4-3-5(11(10)13(15)17-12)9-7-2-1-6(16-7)8(4)9/h1-2,4-11H,3H2
InChIKeyFQXGUKSDWJLGFC-UHFFFAOYSA-N
XLogP0.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione with MolForge

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Related Compounds

11-Oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686270
11-Oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686272
3-Hydroxypropyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686273
2-Hydroxyethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686274
11,14,15-Trioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20686293
4-Methyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686335
Tert-butyl 4-methyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686336
5-[(2-Methylpropan-2-yl)oxycarbonyl]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686354
Tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686364
5-Methoxycarbonyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686369
Methyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 132040320
6,18-Dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione
CID 139828865

Frequently Asked Questions

What is the IUPAC name of 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The IUPAC name of 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 20686268) is 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.
What is the SMILES notation for 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The canonical SMILES for 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is O=C1OC(=O)C2C3CC(C12)C1C2C=CC(O2)C31.
What is the InChIKey of 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is FQXGUKSDWJLGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c14-12-10-4-3-5(11(10)13(15)17-12)9-7-2-1-6(16-7)8(4)9/h1-2,4-11H,3H2.
What are the key properties of 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 232.23 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 20686268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).