8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene

C16H14Br2O2 — CID 139060574

IUPAC8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene
SMILESBrc1ccc2c(c1)CCCc1cc(Br)ccc1OCO2
InChIInChI=1S/C16H14Br2O2/c17-13-4-6-15-11(8-13)2-1-3-12-9-14(18)5-7-16(12)20-10-19-15/h4-9H,1-3,10H2
InChIKeyVVMOKWZXOUOYJJ-UHFFFAOYSA-N
MW398.09 g/mol
LogP5.12
Rot. Bonds

About 8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene

8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene (PubChem CID 139060574) has the molecular formula C16H14Br2O2 and a molecular weight of 398.09 g/mol. Its IUPAC name is 8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene.

Molecular Properties

Compound Name8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene
PubChem CID139060574
Molecular FormulaC16H14Br2O2
Molecular Weight398.09 g/mol
Exact Mass395.94
IUPAC Name8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene
SMILESBrc1ccc2c(c1)CCCc1cc(Br)ccc1OCO2
InChIInChI=1S/C16H14Br2O2/c17-13-4-6-15-11(8-13)2-1-3-12-9-14(18)5-7-16(12)20-10-19-15/h4-9H,1-3,10H2
InChIKeyVVMOKWZXOUOYJJ-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.09
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene?
The IUPAC name of 8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene (CID 139060574) is 8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene.
What is the SMILES notation for 8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene?
The canonical SMILES for 8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene is Brc1ccc2c(c1)CCCc1cc(Br)ccc1OCO2.
What is the InChIKey of 8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene?
The InChIKey is VVMOKWZXOUOYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O2/c17-13-4-6-15-11(8-13)2-1-3-12-9-14(18)5-7-16(12)20-10-19-15/h4-9H,1-3,10H2.
What are the key properties of 8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene?
8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene has a molecular weight of 398.09 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene is sourced from PubChem (CID 139060574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).