4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione

C₉₆H₅₈O₄₄ — CID 161134720

About 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione

4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione (PubChem CID 161134720) has the molecular formula C₉₆H₅₈O₄₄ and a molecular weight of 1915.48 g/mol. Its IUPAC name is 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione.

Molecular Properties

• Compound Name: 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione
• PubChem CID: 161134720
• Molecular Formula: C₉₆H₅₈O₄₄
• Molecular Weight: 1915.48 g/mol
• Exact Mass: 1914.23
• IUPAC Name: 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione
• SMILES: CC1(c2ccc(C3(C)CC(=O)OC(=O)C3)cc2)CC(=O)OC(=O)C1.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1CC(c2ccc(C3CC(=O)OC(=O)C3)cc2)CC(=O)O1.O=C1CC2C3CC(C(=O)OC3=O)C2C(=O)O1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.O=C1OC(=O)c2cc(C(=O)c3cccc4c3C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
• InChI: InChI=1S/C18H18O6.2C17H6O7.C16H14O6.C10H8O6.C10H2O6.C8H4O6/c1-17(7-13(19)23-14(20)8-17)11-3-5-12(6-4-11)18(2)9-15(21)24-16(22)10-18;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;18-13(7-4-5-8-11(6-7)16(21)23-14(8)19)9-2-1-3-10-12(9)17(22)24-15(10)20;17-13-5-11(6-14(18)21-13)9-1-2-10(4-3-9)12-7-15(19)22-16(20)8-12;11-6-2-3-4-1-5(7(3)10(14)15-6)9(13)16-8(4)12;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h3-6H,7-10H2,1-2H3;2*1-6H;1-4,11-12H,5-8H2;3-5,7H,1-2H2;1-2H;1-4H
• InChIKey: UMQIQFMHJDCVNH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 649.14 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 8
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1915.48
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

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;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione?

The IUPAC name of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione (CID 161134720) is 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione.

What is the SMILES notation for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione?

The canonical SMILES for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione is CC1(c2ccc(C3(C)CC(=O)OC(=O)C3)cc2)CC(=O)OC(=O)C1.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1CC(c2ccc(C3CC(=O)OC(=O)C3)cc2)CC(=O)O1.O=C1CC2C3CC(C(=O)OC3=O)C2C(=O)O1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.O=C1OC(=O)c2cc(C(=O)c3cccc4c3C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.

What is the InChIKey of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione?

The InChIKey is UMQIQFMHJDCVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6.2C17H6O7.C16H14O6.C10H8O6.C10H2O6.C8H4O6/c1-17(7-13(19)23-14(20)8-17)11-3-5-12(6-4-11)18(2)9-15(21)24-16(22)10-18;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;18-13(7-4-5-8-11(6-7)16(21)23-14(8)19)9-2-1-3-10-12(9)17(22)24-15(10)20;17-13-5-11(6-14(18)21-13)9-1-2-10(4-3-9)12-7-15(19)22-16(20)8-12;11-6-2-3-4-1-5(7(3)10(14)15-6)9(13)16-8(4)12;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h3-6H,7-10H2,1-2H3;2*1-6H;1-4,11-12H,5-8H2;3-5,7H,1-2H2;1-2H;1-4H.

What are the key properties of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione?

4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione has a molecular weight of 1915.48 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 44 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;4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[4-(2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-methyl-4-[4-(4-methyl-2,6-dioxooxan-4-yl)phenyl]oxane-2,6-dione is sourced from PubChem (CID 161134720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161134720 — identifiers, structure, computed properties (public domain)

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