5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone

C119H93F3O52S2 — CID 159974029

About 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone

5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone (PubChem CID 159974029) has the molecular formula C119H93F3O52S2 and a molecular weight of 2476.13 g/mol. Its IUPAC name is 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone.

Molecular Properties

• Compound Name: 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone
• PubChem CID: 159974029
• Molecular Formula: C119H93F3O52S2
• Molecular Weight: 2476.13 g/mol
• Exact Mass: 2474.40
• IUPAC Name: 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone
• SMILES: CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.O=C1CC(C2CC(=O)OC2=O)C(=O)O1.O=C1CC2(CCC3C(=O)OC(=O)C3C2)C(=O)O1.O=C1OC(=O)C2CC(CC3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)C2CC(OC3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)C2CC(SC3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21
• InChI: InChI=1S/C19H9F3O6.C17H20O6.C16H6O8S.C16H18O7.C16H6O7.C16H18O6S.C11H10O6.C8H6O6/c1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;18-14-10-3-1-8(6-12(10)16(20)22-14)5-9-2-4-11-13(7-9)17(21)23-15(11)19;17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18;2*17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;17-13-9-3-1-7(5-11(9)15(19)21-13)23-8-2-4-10-12(6-8)16(20)22-14(10)18;12-7-4-11(10(15)16-7)2-1-5-6(3-11)9(14)17-8(5)13;9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h2-7H,1H3;8-13H,1-7H2;1-6H;7-12H,1-6H2;1-6H;7-12H,1-6H2;5-6H,1-4H2;3-4H,1-2H2
• InChIKey: OEXPNXRCWRBTST-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 746.52 Ų
• H-Bond Acceptors: 53
• Rotatable Bonds: 13
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2476.13
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	53

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 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone?

The IUPAC name of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone (CID 159974029) is 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone.

What is the SMILES notation for 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone?

The canonical SMILES for 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.O=C1CC(C2CC(=O)OC2=O)C(=O)O1.O=C1CC2(CCC3C(=O)OC(=O)C3C2)C(=O)O1.O=C1OC(=O)C2CC(CC3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)C2CC(OC3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)C2CC(SC3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21.

What is the InChIKey of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone?

The InChIKey is OEXPNXRCWRBTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3O6.C17H20O6.C16H6O8S.C16H18O7.C16H6O7.C16H18O6S.C11H10O6.C8H6O6/c1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;18-14-10-3-1-8(6-12(10)16(20)22-14)5-9-2-4-11-13(7-9)17(21)23-15(11)19;17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18;2*17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;17-13-9-3-1-7(5-11(9)15(19)21-13)23-8-2-4-10-12(6-8)16(20)22-14(10)18;12-7-4-11(10(15)16-7)2-1-5-6(3-11)9(14)17-8(5)13;9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h2-7H,1H3;8-13H,1-7H2;1-6H;7-12H,1-6H2;1-6H;7-12H,1-6H2;5-6H,1-4H2;3-4H,1-2H2.

What are the key properties of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone?

5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone has a molecular weight of 2476.13 g/mol, XLogP of 9.33, 13 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)oxy]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfanyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;spiro[4,5,7,7a-tetrahydro-3aH-2-benzofuran-6,3'-oxolane]-1,2',3,5'-tetrone is sourced from PubChem (CID 159974029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).