3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C83H62N2O36 — CID 158962138

About 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 158962138) has the molecular formula C83H62N2O36 and a molecular weight of 1663.39 g/mol. Its IUPAC name is 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

• Compound Name: 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
• PubChem CID: 158962138
• Molecular Formula: C83H62N2O36
• Molecular Weight: 1663.39 g/mol
• Exact Mass: 1662.31
• IUPAC Name: 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
• SMILES: C=C1OC(=O)C2C1CC1C(=O)OC(=O)C12.O=C(c1ccc2c(c1)C(=O)CC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1CC(=O)C2C1C1C(=O)OC(=O)C21.O=C1CC(=O)C2CC3C(=O)OC(=O)C3CC12.O=C1CC(=O)C2CC3C(CC12)C1C(=O)OC(=O)C31.O=C1CC(=O)CN(CCN2CC(=O)OC(=O)C2)C1.O=C1CC(=O)c2cc3c(cc21)C(=O)OC3=O
• InChI: InChI=1S/C18H8O6.C13H12O5.C11H14N2O5.C11H10O5.C11H4O5.C10H8O5.C9H6O5/c19-14-7-15(20)12-5-8(1-3-10(12)14)16(21)9-2-4-11-13(6-9)18(23)24-17(11)22;14-8-3-9(15)5-2-7-6(1-4(5)8)10-11(7)13(17)18-12(10)16;14-8-3-9(15)5-12(4-8)1-2-13-6-10(16)18-11(17)7-13;2*12-8-3-9(13)5-2-7-6(1-4(5)8)10(14)16-11(7)15;1-3-4-2-5-7(6(4)9(12)14-3)10(13)15-8(5)11;10-2-1-3(11)5-4(2)6-7(5)9(13)14-8(6)12/h1-6H,7H2;4-7,10-11H,1-3H2;1-7H2;4-7H,1-3H2;1-2H,3H2;4-7H,1-2H2;4-7H,1H2
• InChIKey: JMTFKZATVIGBTB-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 558.28 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 5
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1663.39
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?

The IUPAC name of 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 158962138) is 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

What is the SMILES notation for 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?

The canonical SMILES for 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is C=C1OC(=O)C2C1CC1C(=O)OC(=O)C12.O=C(c1ccc2c(c1)C(=O)CC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1CC(=O)C2C1C1C(=O)OC(=O)C21.O=C1CC(=O)C2CC3C(=O)OC(=O)C3CC12.O=C1CC(=O)C2CC3C(CC12)C1C(=O)OC(=O)C31.O=C1CC(=O)CN(CCN2CC(=O)OC(=O)C2)C1.O=C1CC(=O)c2cc3c(cc21)C(=O)OC3=O.

What is the InChIKey of 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?

The InChIKey is JMTFKZATVIGBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O6.C13H12O5.C11H14N2O5.C11H10O5.C11H4O5.C10H8O5.C9H6O5/c19-14-7-15(20)12-5-8(1-3-10(12)14)16(21)9-2-4-11-13(6-9)18(23)24-17(11)22;14-8-3-9(15)5-2-7-6(1-4(5)8)10-11(7)13(17)18-12(10)16;14-8-3-9(15)5-12(4-8)1-2-13-6-10(16)18-11(17)7-13;2*12-8-3-9(13)5-2-7-6(1-4(5)8)10(14)16-11(7)15;1-3-4-2-5-7(6(4)9(12)14-3)10(13)15-8(5)11;10-2-1-3(11)5-4(2)6-7(5)9(13)14-8(6)12/h1-6H,7H2;4-7,10-11H,1-3H2;1-7H2;4-7H,1-3H2;1-2H,3H2;4-7H,1-2H2;4-7H,1H2.

What are the key properties of 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?

3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 1663.39 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxoindene-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(3,5-dioxopiperidin-1-yl)ethyl]morpholine-2,6-dione;9-methylidene-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione;12-oxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 158962138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).