4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione

C63H52O24 — CID 160508984

About 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione

4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione (PubChem CID 160508984) has the molecular formula C63H52O24 and a molecular weight of 1193.08 g/mol. Its IUPAC name is 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
• PubChem CID: 160508984
• Molecular Formula: C63H52O24
• Molecular Weight: 1193.08 g/mol
• Exact Mass: 1192.28
• IUPAC Name: 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
• SMILES: CC1(C2CC(=O)OC2=O)CC2C(=O)OC(=O)C2c2ccccc21.Cc1ccc2c(c1)C1C(=O)OC(=O)C1CC2C1CC(=O)OC1=O.O=C1CC(C2CC3C(=O)OC(=O)C3c3ccccc32)C(=O)O1.O=C1CC2C3CC(C2C(=O)O1)C1C(=O)OC(=O)CC31
• InChI: InChI=1S/2C17H14O6.C16H12O6.C13H12O6/c1-7-2-3-8-9(11-6-13(18)22-15(11)19)5-12-14(10(8)4-7)17(21)23-16(12)20;1-17(11-6-12(18)22-15(11)20)7-9-13(16(21)23-14(9)19)8-4-2-3-5-10(8)17;17-12-6-10(14(18)21-12)9-5-11-13(16(20)22-15(11)19)8-4-2-1-3-7(8)9;14-8-2-5-4-1-7(10(5)12(16)18-8)11-6(4)3-9(15)19-13(11)17/h2-4,9,11-12,14H,5-6H2,1H3;2-5,9,11,13H,6-7H2,1H3;1-4,9-11,13H,5-6H2;4-7,10-11H,1-3H2
• InChIKey: QSUHFOZLBMTNGE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 346.96 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 3
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.08
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?

The IUPAC name of 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione (CID 160508984) is 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione.

What is the SMILES notation for 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?

The canonical SMILES for 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione is CC1(C2CC(=O)OC2=O)CC2C(=O)OC(=O)C2c2ccccc21.Cc1ccc2c(c1)C1C(=O)OC(=O)C1CC2C1CC(=O)OC1=O.O=C1CC(C2CC3C(=O)OC(=O)C3c3ccccc32)C(=O)O1.O=C1CC2C3CC(C2C(=O)O1)C1C(=O)OC(=O)CC31.

What is the InChIKey of 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?

The InChIKey is QSUHFOZLBMTNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14O6.C16H12O6.C13H12O6/c1-7-2-3-8-9(11-6-13(18)22-15(11)19)5-12-14(10(8)4-7)17(21)23-16(12)20;1-17(11-6-12(18)22-15(11)20)7-9-13(16(21)23-14(9)19)8-4-2-3-5-10(8)17;17-12-6-10(14(18)21-12)9-5-11-13(16(20)22-15(11)19)8-4-2-1-3-7(8)9;14-8-2-5-4-1-7(10(5)12(16)18-8)11-6(4)3-9(15)19-13(11)17/h2-4,9,11-12,14H,5-6H2,1H3;2-5,9,11,13H,6-7H2,1H3;1-4,9-11,13H,5-6H2;4-7,10-11H,1-3H2.

What are the key properties of 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione?

4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione has a molecular weight of 1193.08 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-dioxatetracyclo[6.6.1.02,7.09,14]pentadecane-3,5,11,13-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 160508984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).