3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione

C14H16O6 — CID 13353178

IUPAC3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione
SMILESO=C1OCCOCCOCCOC(=O)c2ccc1cc2
InChIInChI=1S/C14H16O6/c15-13-11-1-2-12(4-3-11)14(16)20-10-8-18-6-5-17-7-9-19-13/h1-4H,5-10H2
InChIKeyVUNMUNUFPBEGEJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.05
Rot. Bonds

About 3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione

3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione (PubChem CID 13353178) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione.

Molecular Properties

Compound Name3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione
PubChem CID13353178
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione
SMILESO=C1OCCOCCOCCOC(=O)c2ccc1cc2
InChIInChI=1S/C14H16O6/c15-13-11-1-2-12(4-3-11)14(16)20-10-8-18-6-5-17-7-9-19-13/h1-4H,5-10H2
InChIKeyVUNMUNUFPBEGEJ-UHFFFAOYSA-N
XLogP1.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione?
The IUPAC name of 3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione (CID 13353178) is 3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione.
What is the SMILES notation for 3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione?
The canonical SMILES for 3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione is O=C1OCCOCCOCCOC(=O)c2ccc1cc2.
What is the InChIKey of 3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione?
The InChIKey is VUNMUNUFPBEGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c15-13-11-1-2-12(4-3-11)14(16)20-10-8-18-6-5-17-7-9-19-13/h1-4H,5-10H2.
What are the key properties of 3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione?
3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione has a molecular weight of 280.28 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione is sourced from PubChem (CID 13353178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).