2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone

C16H4I2O6 — CID 54476878

IUPAC2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
SMILESO=C1OC(=O)c2cc(I)c3cc2C(=O)OC(=O)c2cc-3c(I)cc21
InChIInChI=1S/C16H4I2O6/c17-11-3-9-7-1-5(11)6-2-8(14(20)23-13(7)19)10(4-12(6)18)16(22)24-15(9)21/h1-4H
InChIKeyXMFGEKQYLDXEDY-UHFFFAOYSA-N
MW546.01 g/mol
LogP3.18
Rot. Bonds

About 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone

2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone (PubChem CID 54476878) has the molecular formula C16H4I2O6 and a molecular weight of 546.01 g/mol. Its IUPAC name is 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone.

Molecular Properties

Compound Name2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
PubChem CID54476878
Molecular FormulaC16H4I2O6
Molecular Weight546.01 g/mol
Exact Mass545.81
IUPAC Name2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
SMILESO=C1OC(=O)c2cc(I)c3cc2C(=O)OC(=O)c2cc-3c(I)cc21
InChIInChI=1S/C16H4I2O6/c17-11-3-9-7-1-5(11)6-2-8(14(20)23-13(7)19)10(4-12(6)18)16(22)24-15(9)21/h1-4H
InChIKeyXMFGEKQYLDXEDY-UHFFFAOYSA-N
XLogP3.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.01
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
The IUPAC name of 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone (CID 54476878) is 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone.
What is the SMILES notation for 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
The canonical SMILES for 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone is O=C1OC(=O)c2cc(I)c3cc2C(=O)OC(=O)c2cc-3c(I)cc21.
What is the InChIKey of 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
The InChIKey is XMFGEKQYLDXEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4I2O6/c17-11-3-9-7-1-5(11)6-2-8(14(20)23-13(7)19)10(4-12(6)18)16(22)24-15(9)21/h1-4H.
What are the key properties of 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone has a molecular weight of 546.01 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-diiodo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone is sourced from PubChem (CID 54476878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).