4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

C43H16F6O18 — CID 157326326

About 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 157326326) has the molecular formula C43H16F6O18 and a molecular weight of 934.57 g/mol. Its IUPAC name is 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
• PubChem CID: 157326326
• Molecular Formula: C43H16F6O18
• Molecular Weight: 934.57 g/mol
• Exact Mass: 934.02
• IUPAC Name: 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
• SMILES: O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
• InChI: InChI=1S/C19H6F6O6.C16H6O6.C8H4O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;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;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h1-6H;1-6H;1-4H
• InChIKey: BETMTZHSJYYELY-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 260.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.57
LogP ≤ 5	4.32
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'}

Frequently Asked Questions

What is the IUPAC name of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

The IUPAC name of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 157326326) is 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.

What is the SMILES notation for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

The canonical SMILES for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.

What is the InChIKey of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

The InChIKey is BETMTZHSJYYELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6F6O6.C16H6O6.C8H4O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;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;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h1-6H;1-6H;1-4H.

What are the key properties of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 934.57 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 157326326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).