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

C47H36O24 — CID 159741638

IUPAC4,10-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
SMILESO=C1CC2C3CC(C2C(=O)O1)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3CCC(C12)C1C(=O)OC(=O)C31
InChIInChI=1S/2C12H10O6.C12H8O6.C11H8O6/c13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)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/h3-5,7-9H,1-2H2;3-8H,1-2H2;1-8H;2-7H,1H2
InChIKeyNCNLYKYHRMVCEK-UHFFFAOYSA-N
MW984.78 g/mol
LogP-1.98
Rot. Bonds

About 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

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 (PubChem CID 159741638) has the molecular formula C47H36O24 and a molecular weight of 984.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,10-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
PubChem CID159741638
Molecular FormulaC47H36O24
Molecular Weight984.78 g/mol
Exact Mass984.16
IUPAC Name4,10-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
SMILESO=C1CC2C3CC(C2C(=O)O1)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3CCC(C12)C1C(=O)OC(=O)C31
InChIInChI=1S/2C12H10O6.C12H8O6.C11H8O6/c13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)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/h3-5,7-9H,1-2H2;3-8H,1-2H2;1-8H;2-7H,1H2
InChIKeyNCNLYKYHRMVCEK-UHFFFAOYSA-N
XLogP-1.98
TPSA346.96 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.78
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CC2C3CC(C2C(=O)O1)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3C=CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3CC(C12)C1C(=O)OC(=O)C31.O=C1OC(=O)C2C3CCC(C12)C1C(=O)OC(=O)C31.
What is the InChIKey of 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?
The InChIKey is NCNLYKYHRMVCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10O6.C12H8O6.C11H8O6/c13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)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/h3-5,7-9H,1-2H2;3-8H,1-2H2;1-8H;2-7H,1H2.
What are the key properties of 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?
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 has a molecular weight of 984.78 g/mol, XLogP of -1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159741638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).