3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone

C105H82O54 — CID 162047891

About 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone

3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone (PubChem CID 162047891) has the molecular formula C105H82O54 and a molecular weight of 2207.76 g/mol. Its IUPAC name is 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone.

Molecular Properties

• Compound Name: 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
• PubChem CID: 162047891
• Molecular Formula: C105H82O54
• Molecular Weight: 2207.76 g/mol
• Exact Mass: 2206.37
• IUPAC Name: 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
• SMILES: O=C1CC2(CC(=O)O1)CC(=O)OC2=O.O=C1CC2C3CC(C2C(=O)O1)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3C=CC(C12)C1C2C(=O)OC(=O)C2C31.O=C1OC(=O)C2C3CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3CCC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3CCC(C12)C1C2C(=O)OC(=O)C2C31.O=C1OC(=O)C2CC3C(=O)OC(=O)C3CC12.O=C1OC(=O)C2CC3C(CC12)C1C(=O)OC(=O)C31
• InChI: InChI=1S/C14H12O6.C14H10O6.3C12H10O6.C12H8O6.C11H8O6.C10H8O6.C8H6O6/c2*15-11-7-3-1-2-4(8(7)12(16)19-11)6-5(3)9-10(6)14(18)20-13(9)17;13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)16;13-9-5-1-3-4(2-6(5)10(14)17-9)8-7(3)11(15)18-12(8)16;2*13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16;12-8-4-2-1-3(6(4)10(14)16-8)7-5(2)9(13)17-11(7)15;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;9-4-1-8(2-5(10)13-4)3-6(11)14-7(8)12/h3-10H,1-2H2;1-10H;3-5,7-9H,1-2H2;2*3-8H,1-2H2;1-8H;2-7H,1H2;3-6H,1-2H2;1-3H2
• InChIKey: YYDKTJLSAIANHD-UHFFFAOYSA-N
• XLogP: -4.02
• TPSA: 780.66 Ų
• H-Bond Acceptors: 54
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2207.76
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone?

The IUPAC name of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone (CID 162047891) is 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone.

What is the SMILES notation for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone?

The canonical SMILES for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone is O=C1CC2(CC(=O)O1)CC(=O)OC2=O.O=C1CC2C3CC(C2C(=O)O1)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3C=CC(C12)C1C2C(=O)OC(=O)C2C31.O=C1OC(=O)C2C3CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3CCC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3CCC(C12)C1C2C(=O)OC(=O)C2C31.O=C1OC(=O)C2CC3C(=O)OC(=O)C3CC12.O=C1OC(=O)C2CC3C(CC12)C1C(=O)OC(=O)C31.

What is the InChIKey of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone?

The InChIKey is YYDKTJLSAIANHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6.C14H10O6.3C12H10O6.C12H8O6.C11H8O6.C10H8O6.C8H6O6/c2*15-11-7-3-1-2-4(8(7)12(16)19-11)6-5(3)9-10(6)14(18)20-13(9)17;13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)16;13-9-5-1-3-4(2-6(5)10(14)17-9)8-7(3)11(15)18-12(8)16;2*13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16;12-8-4-2-1-3(6(4)10(14)16-8)7-5(2)9(13)17-11(7)15;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;9-4-1-8(2-5(10)13-4)3-6(11)14-7(8)12/h3-10H,1-2H2;1-10H;3-5,7-9H,1-2H2;2*3-8H,1-2H2;1-8H;2-7H,1H2;3-6H,1-2H2;1-3H2.

What are the key properties of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone?

3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone has a molecular weight of 2207.76 g/mol, XLogP of -4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone;5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone;2,8-dioxaspiro[4.5]decane-1,3,7,9-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;5,12-dioxatetracyclo[7.5.0.03,7.010,14]tetradecane-4,6,11,13-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone is sourced from PubChem (CID 162047891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).