5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

C26H8O12 — CID 131738135

IUPAC5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C16H6O6.C10H2O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-6H;1-2H
InChIKeyRCEQZIQECHYRAL-UHFFFAOYSA-N
MW512.34 g/mol
LogP1.47
Rot. Bonds1

About 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 131738135) has the molecular formula C26H8O12 and a molecular weight of 512.34 g/mol. Its IUPAC name is 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.

Molecular Properties

Compound Name5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
PubChem CID131738135
Molecular FormulaC26H8O12
Molecular Weight512.34 g/mol
Exact Mass512.00
IUPAC Name5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C16H6O6.C10H2O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-6H;1-2H
InChIKeyRCEQZIQECHYRAL-UHFFFAOYSA-N
XLogP1.47
TPSA181.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.34
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (CID 131738135) is 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.
What is the SMILES notation for 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The canonical SMILES for 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is RCEQZIQECHYRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O6.C10H2O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-6H;1-2H.
What are the key properties of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 512.34 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 131738135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).