7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone

C16H6O6 — CID 56628669

IUPAC7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone
SMILESO=C1OC(=O)c2c3ccc(c2C(=O)OC3=O)-c2cccc1c2
InChIInChI=1S/C16H6O6/c17-13-8-3-1-2-7(6-8)9-4-5-10-12(16(20)21-13)11(9)15(19)22-14(10)18/h1-6H
InChIKeyXQFWQMRCXUMYPH-UHFFFAOYSA-N
MW294.22 g/mol
LogP1.97
Rot. Bonds

About 7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone

7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone (PubChem CID 56628669) has the molecular formula C16H6O6 and a molecular weight of 294.22 g/mol. Its IUPAC name is 7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone.

Molecular Properties

Compound Name7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone
PubChem CID56628669
Molecular FormulaC16H6O6
Molecular Weight294.22 g/mol
Exact Mass294.02
IUPAC Name7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone
SMILESO=C1OC(=O)c2c3ccc(c2C(=O)OC3=O)-c2cccc1c2
InChIInChI=1S/C16H6O6/c17-13-8-3-1-2-7(6-8)9-4-5-10-12(16(20)21-13)11(9)15(19)22-14(10)18/h1-6H
InChIKeyXQFWQMRCXUMYPH-UHFFFAOYSA-N
XLogP1.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone?
The IUPAC name of 7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone (CID 56628669) is 7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone.
What is the SMILES notation for 7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone?
The canonical SMILES for 7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone is O=C1OC(=O)c2c3ccc(c2C(=O)OC3=O)-c2cccc1c2.
What is the InChIKey of 7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone?
The InChIKey is XQFWQMRCXUMYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O6/c17-13-8-3-1-2-7(6-8)9-4-5-10-12(16(20)21-13)11(9)15(19)22-14(10)18/h1-6H.
What are the key properties of 7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone?
7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone has a molecular weight of 294.22 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone is sourced from PubChem (CID 56628669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).