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

C22H20O11 — CID 158257387

IUPAC5,11-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
SMILESC.O=C1CC(=O)C2C1C1C(=O)OC(=O)C21.O=C1OC(=O)C2CC1C1C3CC(C(=O)OC3=O)C21
InChIInChI=1S/C12H10O6.C9H6O5.CH4/c13-9-3-1-4(10(14)17-9)8-6-2-5(7(3)8)11(15)18-12(6)16;10-2-1-3(11)5-4(2)6-7(5)9(13)14-8(6)12;/h3-8H,1-2H2;4-7H,1H2;1H4
InChIKeyGHLIUBOTJLGCJV-UHFFFAOYSA-N
MW460.39 g/mol
LogP-0.62
Rot. Bonds

About 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

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 (PubChem CID 158257387) has the molecular formula C22H20O11 and a molecular weight of 460.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,11-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
PubChem CID158257387
Molecular FormulaC22H20O11
Molecular Weight460.39 g/mol
Exact Mass460.10
IUPAC Name5,11-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
SMILESC.O=C1CC(=O)C2C1C1C(=O)OC(=O)C21.O=C1OC(=O)C2CC1C1C3CC(C(=O)OC3=O)C21
InChIInChI=1S/C12H10O6.C9H6O5.CH4/c13-9-3-1-4(10(14)17-9)8-6-2-5(7(3)8)11(15)18-12(6)16;10-2-1-3(11)5-4(2)6-7(5)9(13)14-8(6)12;/h3-8H,1-2H2;4-7H,1H2;1H4
InChIKeyGHLIUBOTJLGCJV-UHFFFAOYSA-N
XLogP-0.62
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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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
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282
3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
CID 18716512
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
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
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
tricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 141160354
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177445418
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde
CID 144980589
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
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269

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;methane;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.O=C1CC(=O)C2C1C1C(=O)OC(=O)C21.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;methane;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is GHLIUBOTJLGCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6.C9H6O5.CH4/c13-9-3-1-4(10(14)17-9)8-6-2-5(7(3)8)11(15)18-12(6)16;10-2-1-3(11)5-4(2)6-7(5)9(13)14-8(6)12;/h3-8H,1-2H2;4-7H,1H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 460.39 g/mol, XLogP of -0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 11 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;methane;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 158257387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).