3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone

C12H8O6 — CID 91030886

IUPAC3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone
SMILESO=C1OC(=O)C23CCC4(CC2)C(=O)OC(=O)C4=C13
InChIInChI=1S/C12H8O6/c13-7-5-6-8(14)18-10(16)12(6)2-1-11(5,3-4-12)9(15)17-7/h1-4H2
InChIKeyZFYKDKZVUZEMQY-UHFFFAOYSA-N
MW248.19 g/mol
LogP0.01
Rot. Bonds

About 3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone

3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone (PubChem CID 91030886) has the molecular formula C12H8O6 and a molecular weight of 248.19 g/mol. Its IUPAC name is 3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone.

Molecular Properties

Compound Name3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone
PubChem CID91030886
Molecular FormulaC12H8O6
Molecular Weight248.19 g/mol
Exact Mass248.03
IUPAC Name3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone
SMILESO=C1OC(=O)C23CCC4(CC2)C(=O)OC(=O)C4=C13
InChIInChI=1S/C12H8O6/c13-7-5-6-8(14)18-10(16)12(6)2-1-11(5,3-4-12)9(15)17-7/h1-4H2
InChIKeyZFYKDKZVUZEMQY-UHFFFAOYSA-N
XLogP0.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone?
The IUPAC name of 3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone (CID 91030886) is 3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone.
What is the SMILES notation for 3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone?
The canonical SMILES for 3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone is O=C1OC(=O)C23CCC4(CC2)C(=O)OC(=O)C4=C13.
What is the InChIKey of 3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone?
The InChIKey is ZFYKDKZVUZEMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6/c13-7-5-6-8(14)18-10(16)12(6)2-1-11(5,3-4-12)9(15)17-7/h1-4H2.
What are the key properties of 3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone?
3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone has a molecular weight of 248.19 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dioxatetracyclo[8.2.2.01,5.06,10]tetradec-5-ene-2,4,7,9-tetrone is sourced from PubChem (CID 91030886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).