4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione

C10H6O5 — CID 139616658

IUPAC4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione
SMILESO=C1OC(=CO)OC(=O)c2ccc1cc2
InChIInChI=1S/C10H6O5/c11-5-8-14-9(12)6-1-2-7(4-3-6)10(13)15-8/h1-5,11H
InChIKeyZXCNWAGLWLFNBA-UHFFFAOYSA-N
MW206.15 g/mol
LogP1.37
Rot. Bonds

About 4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione

4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione (PubChem CID 139616658) has the molecular formula C10H6O5 and a molecular weight of 206.15 g/mol. Its IUPAC name is 4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione.

Molecular Properties

Compound Name4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione
PubChem CID139616658
Molecular FormulaC10H6O5
Molecular Weight206.15 g/mol
Exact Mass206.02
IUPAC Name4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione
SMILESO=C1OC(=CO)OC(=O)c2ccc1cc2
InChIInChI=1S/C10H6O5/c11-5-8-14-9(12)6-1-2-7(4-3-6)10(13)15-8/h1-5,11H
InChIKeyZXCNWAGLWLFNBA-UHFFFAOYSA-N
XLogP1.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione?
The IUPAC name of 4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione (CID 139616658) is 4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione.
What is the SMILES notation for 4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione?
The canonical SMILES for 4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione is O=C1OC(=CO)OC(=O)c2ccc1cc2.
What is the InChIKey of 4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione?
The InChIKey is ZXCNWAGLWLFNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O5/c11-5-8-14-9(12)6-1-2-7(4-3-6)10(13)15-8/h1-5,11H.
What are the key properties of 4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione?
4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione has a molecular weight of 206.15 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethylidene)-3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione is sourced from PubChem (CID 139616658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).