5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione

C47H30O18 — CID 158931607

About 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione

5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione (PubChem CID 158931607) has the molecular formula C47H30O18 and a molecular weight of 882.74 g/mol. Its IUPAC name is 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
• PubChem CID: 158931607
• Molecular Formula: C47H30O18
• Molecular Weight: 882.74 g/mol
• Exact Mass: 882.14
• IUPAC Name: 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
• SMILES: C.C=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.CC1=CC(C2CC(=O)OC2=O)CC2C(=O)OC(=O)C12.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
• InChI: InChI=1S/C17H8O6.C16H6O6.C13H12O6.CH4/c1-8-11-4-2-9(6-13(11)16(19)21-8)22-10-3-5-12-14(7-10)17(20)23-15(12)18;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16;/h2-7H,1H2;1-6H;2,6-8,10H,3-4H2,1H3;1H4
• InChIKey: JJDBOAZIMNSBDD-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 252.38 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione?

The IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione (CID 158931607) is 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione.

What is the SMILES notation for 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione?

The canonical SMILES for 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione is C.C=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.CC1=CC(C2CC(=O)OC2=O)CC2C(=O)OC(=O)C12.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.

What is the InChIKey of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione?

The InChIKey is JJDBOAZIMNSBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8O6.C16H6O6.C13H12O6.CH4/c1-8-11-4-2-9(6-13(11)16(19)21-8)22-10-3-5-12-14(7-10)17(20)23-15(12)18;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16;/h2-7H,1H2;1-6H;2,6-8,10H,3-4H2,1H3;1H4.

What are the key properties of 5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione?

5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione has a molecular weight of 882.74 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 18 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;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;methane;5-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 158931607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).