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

C55H46O26 — CID 158839620

IUPAC3a,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
SMILESC.O=C1CC(=O)C2C1C1C(=O)OC(=O)C21.O=C1CC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1CC(=O)C2C3CC(C12)C1C(=O)OC(=O)C31.O=C1CC(=O)C2CC3C(=O)OC(=O)C3CC12.O=C1OC(=O)C2C1CC1C(=O)OC(=O)C12
InChIInChI=1S/C13H10O5.C12H10O5.C11H10O5.C9H6O6.C9H6O5.CH4/c14-6-3-7(15)9-5-2-1-4(8(6)9)10-11(5)13(17)18-12(10)16;13-5-2-6(14)8-4-1-3(7(5)8)9-10(4)12(16)17-11(9)15;12-8-3-9(13)5-2-7-6(1-4(5)8)10(14)16-11(7)15;10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11;10-2-1-3(11)5-4(2)6-7(5)9(13)14-8(6)12;/h1-2,4-5,8-11H,3H2;3-4,7-10H,1-2H2;4-7H,1-3H2;2-5H,1H2;4-7H,1H2;1H4
InChIKeyIYBNIGVULVXCKO-UHFFFAOYSA-N
MW1122.95 g/mol
LogP-1.76
Rot. Bonds

About 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

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 (PubChem CID 158839620) has the molecular formula C55H46O26 and a molecular weight of 1122.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3a,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
PubChem CID158839620
Molecular FormulaC55H46O26
Molecular Weight1122.95 g/mol
Exact Mass1122.23
IUPAC Name3a,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
SMILESC.O=C1CC(=O)C2C1C1C(=O)OC(=O)C21.O=C1CC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1CC(=O)C2C3CC(C12)C1C(=O)OC(=O)C31.O=C1CC(=O)C2CC3C(=O)OC(=O)C3CC12.O=C1OC(=O)C2C1CC1C(=O)OC(=O)C12
InChIInChI=1S/C13H10O5.C12H10O5.C11H10O5.C9H6O6.C9H6O5.CH4/c14-6-3-7(15)9-5-2-1-4(8(6)9)10-11(5)13(17)18-12(10)16;13-5-2-6(14)8-4-1-3(7(5)8)9-10(4)12(16)17-11(9)15;12-8-3-9(13)5-2-7-6(1-4(5)8)10(14)16-11(7)15;10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11;10-2-1-3(11)5-4(2)6-7(5)9(13)14-8(6)12;/h1-2,4-5,8-11H,3H2;3-4,7-10H,1-2H2;4-7H,1-3H2;2-5H,1H2;4-7H,1H2;1H4
InChIKeyIYBNIGVULVXCKO-UHFFFAOYSA-N
XLogP-1.76
TPSA396.78 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.95
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
CID 18716512
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282
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
(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726446
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
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
(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
CID 10265793
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
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
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.O=C1CC(=O)C2C1C1C(=O)OC(=O)C21.O=C1CC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1CC(=O)C2C3CC(C12)C1C(=O)OC(=O)C31.O=C1CC(=O)C2CC3C(=O)OC(=O)C3CC12.O=C1OC(=O)C2C1CC1C(=O)OC(=O)C12.
What is the InChIKey of 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?
The InChIKey is IYBNIGVULVXCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5.C12H10O5.C11H10O5.C9H6O6.C9H6O5.CH4/c14-6-3-7(15)9-5-2-1-4(8(6)9)10-11(5)13(17)18-12(10)16;13-5-2-6(14)8-4-1-3(7(5)8)9-10(4)12(16)17-11(9)15;12-8-3-9(13)5-2-7-6(1-4(5)8)10(14)16-11(7)15;10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11;10-2-1-3(11)5-4(2)6-7(5)9(13)14-8(6)12;/h1-2,4-5,8-11H,3H2;3-4,7-10H,1-2H2;4-7H,1-3H2;2-5H,1H2;4-7H,1H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 1122.95 g/mol, XLogP of -1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 26 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;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 is sourced from PubChem (CID 158839620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).