1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione

C113H48O47S — CID 161444006

About 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione

1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione (PubChem CID 161444006) has the molecular formula C113H48O47S and a molecular weight of 2189.65 g/mol. Its IUPAC name is 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione.

Molecular Properties

• Compound Name: 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione
• PubChem CID: 161444006
• Molecular Formula: C113H48O47S
• Molecular Weight: 2189.65 g/mol
• Exact Mass: 2188.11
• IUPAC Name: 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione
• SMILES: CC12C(=O)OC(=O)C1C1(C)C(=O)OC(=O)C21.O=C1CC(c2ccc(C3CC(=O)OC3=O)cc2)C(=O)O1.O=C1OC(=O)c2c1cccc2C(=O)c1cccc2c1C(=O)OC2=O.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Oc3ccc(Oc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.O=c1c2cc3c(=O)oc(=O)c3cc2sc2cc3c(=O)oc(=O)c3cc12.O=c1oc(=O)c2cc3c(cc12)c(=O)c1cc2c(=O)oc(=O)c2cc13
• InChI: InChI=1S/C22H10O8.C17H4O7S.C17H4O7.C17H6O7.C16H6O6.C14H10O6.C10H8O6/c23-19-15-7-5-13(9-17(15)21(25)29-19)27-11-1-2-12(4-3-11)28-14-6-8-16-18(10-14)22(26)30-20(16)24;18-13-9-1-5-7(16(21)23-14(5)19)3-11(9)25-12-4-8-6(2-10(12)13)15(20)24-17(8)22;18-13-7-3-11-9(14(19)23-16(11)21)1-5(7)6-2-10-12(4-8(6)13)17(22)24-15(10)20;18-13(7-3-1-5-9-11(7)16(21)23-14(9)19)8-4-2-6-10-12(8)17(22)24-15(10)20;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;15-11-5-9(13(17)19-11)7-1-2-8(4-3-7)10-6-12(16)20-14(10)18;1-9-3(5(11)15-7(9)13)10(2)4(9)6(12)16-8(10)14/h1-10H;1-4H;1-4H;1-6H;1-6H;1-4,9-10H,5-6H2;3-4H,1-2H3
• InChIKey: VZQPSXLHDGBSDA-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 692.49 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 9
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.65
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione?

The IUPAC name of 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione (CID 161444006) is 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione.

What is the SMILES notation for 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione?

The canonical SMILES for 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione is CC12C(=O)OC(=O)C1C1(C)C(=O)OC(=O)C21.O=C1CC(c2ccc(C3CC(=O)OC3=O)cc2)C(=O)O1.O=C1OC(=O)c2c1cccc2C(=O)c1cccc2c1C(=O)OC2=O.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Oc3ccc(Oc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.O=c1c2cc3c(=O)oc(=O)c3cc2sc2cc3c(=O)oc(=O)c3cc12.O=c1oc(=O)c2cc3c(cc12)c(=O)c1cc2c(=O)oc(=O)c2cc13.

What is the InChIKey of 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione?

The InChIKey is VZQPSXLHDGBSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10O8.C17H4O7S.C17H4O7.C17H6O7.C16H6O6.C14H10O6.C10H8O6/c23-19-15-7-5-13(9-17(15)21(25)29-19)27-11-1-2-12(4-3-11)28-14-6-8-16-18(10-14)22(26)30-20(16)24;18-13-9-1-5-7(16(21)23-14(5)19)3-11(9)25-12-4-8-6(2-10(12)13)15(20)24-17(8)22;18-13-7-3-11-9(14(19)23-16(11)21)1-5(7)6-2-10-12(4-8(6)13)17(22)24-15(10)20;18-13(7-3-1-5-9-11(7)16(21)23-14(9)19)8-4-2-6-10-12(8)17(22)24-15(10)20;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;15-11-5-9(13(17)19-11)7-1-2-8(4-3-7)10-6-12(16)20-14(10)18;1-9-3(5(11)15-7(9)13)10(2)4(9)6(12)16-8(10)14/h1-10H;1-4H;1-4H;1-6H;1-6H;1-4,9-10H,5-6H2;3-4H,1-2H3.

What are the key properties of 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione?

1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione has a molecular weight of 2189.65 g/mol, XLogP of 9.44, 9 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6,16-dioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),9,12,14(18)-hexaene-5,7,11,15,17-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;4-(1,3-dioxo-2-benzofuran-4-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione;3-[4-(2,5-dioxooxolan-3-yl)phenyl]oxolane-2,5-dione is sourced from PubChem (CID 161444006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).