5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione

C49H34O30 — CID 159783590

IUPAC5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione
SMILESO=C1CC(C2CC(=O)OC2=O)C(=O)O1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.O=C1OC(=O)C2C1CC1C(=O)OC(=O)C12.O=C1OC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2CC1C1C3CC(C(=O)OC3=O)C21
InChIInChI=1S/C12H10O6.C12H8O6.C9H6O6.C8H4O6.C8H6O6/c13-9-3-1-4(10(14)17-9)8-6-2-5(7(3)8)11(15)18-12(6)16;13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16;10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12;9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h3-8H,1-2H2;1-8H;2-5H,1H2;1-4H;3-4H,1-2H2
InChIKeyNHRBDRBSCHXZBN-UHFFFAOYSA-N
MW1102.78 g/mol
LogP-4.09
Rot. Bonds1

About 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione

5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione (PubChem CID 159783590) has the molecular formula C49H34O30 and a molecular weight of 1102.78 g/mol. Its IUPAC name is 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione
PubChem CID159783590
Molecular FormulaC49H34O30
Molecular Weight1102.78 g/mol
Exact Mass1102.11
IUPAC Name5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione
SMILESO=C1CC(C2CC(=O)OC2=O)C(=O)O1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.O=C1OC(=O)C2C1CC1C(=O)OC(=O)C12.O=C1OC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2CC1C1C3CC(C(=O)OC3=O)C21
InChIInChI=1S/C12H10O6.C12H8O6.C9H6O6.C8H4O6.C8H6O6/c13-9-3-1-4(10(14)17-9)8-6-2-5(7(3)8)11(15)18-12(6)16;13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16;10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12;9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h3-8H,1-2H2;1-8H;2-5H,1H2;1-4H;3-4H,1-2H2
InChIKeyNHRBDRBSCHXZBN-UHFFFAOYSA-N
XLogP-4.09
TPSA433.70 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds1
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.78
LogP ≤ 5-4.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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'}

Analyze 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione with MolForge

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Related Compounds

5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone
CID 98108671
3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;methane;4-oxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 158839620
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;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 159741638
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726446
(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;methane;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 158257387
4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 160511178
9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90482216
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(1R,3R,6R,8R,9S,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-2(7),4-diene-10,12-dione
CID 124923051

Frequently Asked Questions

What is the IUPAC name of 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione?
The IUPAC name of 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione (CID 159783590) is 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione.
What is the SMILES notation for 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione?
The canonical SMILES for 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione is O=C1CC(C2CC(=O)OC2=O)C(=O)O1.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.O=C1OC(=O)C2C1CC1C(=O)OC(=O)C12.O=C1OC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2CC1C1C3CC(C(=O)OC3=O)C21.
What is the InChIKey of 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione?
The InChIKey is NHRBDRBSCHXZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6.C12H8O6.C9H6O6.C8H4O6.C8H6O6/c13-9-3-1-4(10(14)17-9)8-6-2-5(7(3)8)11(15)18-12(6)16;13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16;10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11;9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12;9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h3-8H,1-2H2;1-8H;2-5H,1H2;1-4H;3-4H,1-2H2.
What are the key properties of 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione?
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione has a molecular weight of 1102.78 g/mol, XLogP of -4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione is sourced from PubChem (CID 159783590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).