3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione

C14H8O5 — CID 22623907

IUPAC3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione
SMILESO=C1OC(=O)c2cc3c(c4cccc1c24)OCOC3
InChIInChI=1S/C14H8O5/c15-13-9-3-1-2-8-11(9)10(14(16)19-13)4-7-5-17-6-18-12(7)8/h1-4H,5-6H2
InChIKeyZUNRHNSMTAOKTE-UHFFFAOYSA-N
MW256.21 g/mol
LogP2.02
Rot. Bonds

About 3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione

3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione (PubChem CID 22623907) has the molecular formula C14H8O5 and a molecular weight of 256.21 g/mol. Its IUPAC name is 3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione.

Molecular Properties

Compound Name3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione
PubChem CID22623907
Molecular FormulaC14H8O5
Molecular Weight256.21 g/mol
Exact Mass256.04
IUPAC Name3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione
SMILESO=C1OC(=O)c2cc3c(c4cccc1c24)OCOC3
InChIInChI=1S/C14H8O5/c15-13-9-3-1-2-8-11(9)10(14(16)19-13)4-7-5-17-6-18-12(7)8/h1-4H,5-6H2
InChIKeyZUNRHNSMTAOKTE-UHFFFAOYSA-N
XLogP2.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione?
The IUPAC name of 3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione (CID 22623907) is 3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione.
What is the SMILES notation for 3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione?
The canonical SMILES for 3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione is O=C1OC(=O)c2cc3c(c4cccc1c24)OCOC3.
What is the InChIKey of 3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione?
The InChIKey is ZUNRHNSMTAOKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O5/c15-13-9-3-1-2-8-11(9)10(14(16)19-13)4-7-5-17-6-18-12(7)8/h1-4H,5-6H2.
What are the key properties of 3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione?
3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione has a molecular weight of 256.21 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,11-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione is sourced from PubChem (CID 22623907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).