2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone

C123H68O43S2 — CID 158757832

About 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone

2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone (PubChem CID 158757832) has the molecular formula C123H68O43S2 and a molecular weight of 2297.99 g/mol. Its IUPAC name is 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone.

Molecular Properties

• Compound Name: 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone
• PubChem CID: 158757832
• Molecular Formula: C123H68O43S2
• Molecular Weight: 2297.99 g/mol
• Exact Mass: 2296.26
• IUPAC Name: 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone
• SMILES: CC(C)(c1ccc2c(c1)C(=O)CC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C(OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)CC2=O.O=C1CC(=O)C2C3CC(C12)C1C(=O)OC(=O)C31.O=C1CC(=O)c2cc(Cc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1CC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1CC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1CC(=O)c2cc3c(=O)c4cc5c(cc4sc3cc21)C(=O)OC5=O
• InChI: InChI=1S/C21H12O9.C20H14O5.C18H6O6S.C18H10O5.C17H8O7S.C17H8O6.C12H10O5/c22-16-9-17(23)14-7-10(1-3-12(14)16)18(24)28-5-6-29-19(25)11-2-4-13-15(8-11)21(27)30-20(13)26;1-20(2,10-3-5-12-14(7-10)17(22)9-16(12)21)11-4-6-13-15(8-11)19(24)25-18(13)23;19-12-5-13(20)7-3-14-10(1-6(7)12)16(21)11-2-8-9(4-15(11)25-14)18(23)24-17(8)22;19-15-8-16(20)13-6-9(1-3-11(13)15)5-10-2-4-12-14(7-10)18(22)23-17(12)21;18-14-7-15(19)12-5-8(1-3-10(12)14)25(22,23)9-2-4-11-13(6-9)17(21)24-16(11)20;18-14-7-15(19)12-5-8(1-3-10(12)14)22-9-2-4-11-13(6-9)17(21)23-16(11)20;13-5-2-6(14)8-4-1-3(7(5)8)9-10(4)12(16)17-11(9)15/h1-4,7-8H,5-6,9H2;3-8H,9H2,1-2H3;1-4H,5H2;1-4,6-7H,5,8H2;1-6H,7H2;1-6H,7H2;3-4,7-10H,1-2H2
• InChIKey: IOHFUKMSHAVWPX-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 655.61 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 13
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2297.99
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone?

The IUPAC name of 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone (CID 158757832) is 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone.

What is the SMILES notation for 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone?

The canonical SMILES for 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone is CC(C)(c1ccc2c(c1)C(=O)CC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C(OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)CC2=O.O=C1CC(=O)C2C3CC(C12)C1C(=O)OC(=O)C31.O=C1CC(=O)c2cc(Cc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1CC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1CC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1CC(=O)c2cc3c(=O)c4cc5c(cc4sc3cc21)C(=O)OC5=O.

What is the InChIKey of 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone?

The InChIKey is IOHFUKMSHAVWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O9.C20H14O5.C18H6O6S.C18H10O5.C17H8O7S.C17H8O6.C12H10O5/c22-16-9-17(23)14-7-10(1-3-12(14)16)18(24)28-5-6-29-19(25)11-2-4-13-15(8-11)21(27)30-20(13)26;1-20(2,10-3-5-12-14(7-10)17(22)9-16(12)21)11-4-6-13-15(8-11)19(24)25-18(13)23;19-12-5-13(20)7-3-14-10(1-6(7)12)16(21)11-2-8-9(4-15(11)25-14)18(23)24-17(8)22;19-15-8-16(20)13-6-9(1-3-11(13)15)5-10-2-4-12-14(7-10)18(22)23-17(12)21;18-14-7-15(19)12-5-8(1-3-10(12)14)25(22,23)9-2-4-11-13(6-9)17(21)24-16(11)20;18-14-7-15(19)12-5-8(1-3-10(12)14)22-9-2-4-11-13(6-9)17(21)23-16(11)20;13-5-2-6(14)8-4-1-3(7(5)8)9-10(4)12(16)17-11(9)15/h1-4,7-8H,5-6,9H2;3-8H,9H2,1-2H3;1-4H,5H2;1-4,6-7H,5,8H2;1-6H,7H2;1-6H,7H2;3-4,7-10H,1-2H2.

What are the key properties of 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone?

2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone has a molecular weight of 2297.99 g/mol, XLogP of 13.61, 13 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoindene-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate;5-[(1,3-dioxoinden-5-yl)methyl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)oxy-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-(1,3-dioxoinden-5-yl)sulfonyl-2-benzofuran-1,3-dione;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;7-oxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,12,16,18-pentone is sourced from PubChem (CID 158757832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).