7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione

C16H6O10 — CID 22074970

IUPAC7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione
SMILESO=C1OC(=O)Oc2cc(-c3ccc4c(c3)OC(=O)OC(=O)O4)ccc2O1
InChIInChI=1S/C16H6O10/c17-13-21-9-3-1-7(5-11(9)23-15(19)25-13)8-2-4-10-12(6-8)24-16(20)26-14(18)22-10/h1-6H
InChIKeyCIWZBDBYXODZLD-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.41
Rot. Bonds1

About 7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione

7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione (PubChem CID 22074970) has the molecular formula C16H6O10 and a molecular weight of 358.21 g/mol. Its IUPAC name is 7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione.

Molecular Properties

Compound Name7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione
PubChem CID22074970
Molecular FormulaC16H6O10
Molecular Weight358.21 g/mol
Exact Mass358.00
IUPAC Name7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione
SMILESO=C1OC(=O)Oc2cc(-c3ccc4c(c3)OC(=O)OC(=O)O4)ccc2O1
InChIInChI=1S/C16H6O10/c17-13-21-9-3-1-7(5-11(9)23-15(19)25-13)8-2-4-10-12(6-8)24-16(20)26-14(18)22-10/h1-6H
InChIKeyCIWZBDBYXODZLD-UHFFFAOYSA-N
XLogP3.41
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione?
The IUPAC name of 7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione (CID 22074970) is 7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione.
What is the SMILES notation for 7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione?
The canonical SMILES for 7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione is O=C1OC(=O)Oc2cc(-c3ccc4c(c3)OC(=O)OC(=O)O4)ccc2O1.
What is the InChIKey of 7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione?
The InChIKey is CIWZBDBYXODZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O10/c17-13-21-9-3-1-7(5-11(9)23-15(19)25-13)8-2-4-10-12(6-8)24-16(20)26-14(18)22-10/h1-6H.
What are the key properties of 7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione?
7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione has a molecular weight of 358.21 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dioxo-1,3,5-benzotrioxepin-7-yl)-1,3,5-benzotrioxepine-2,4-dione is sourced from PubChem (CID 22074970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).