4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one

C17H10Br2O3 — CID 58827741

IUPAC4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one
SMILESO=C1OC2C3c4ccc(Br)cc4C(c4ccc(Br)cc43)C2O1
InChIInChI=1S/C17H10Br2O3/c18-7-1-3-9-11(5-7)14-10-4-2-8(19)6-12(10)13(9)15-16(14)22-17(20)21-15/h1-6,13-16H
InChIKeyLDIANPILSSRYAV-UHFFFAOYSA-N
MW422.07 g/mol
LogP4.71
Rot. Bonds

About 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one

4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one (PubChem CID 58827741) has the molecular formula C17H10Br2O3 and a molecular weight of 422.07 g/mol. Its IUPAC name is 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one.

Molecular Properties

Compound Name4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one
PubChem CID58827741
Molecular FormulaC17H10Br2O3
Molecular Weight422.07 g/mol
Exact Mass419.90
IUPAC Name4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one
SMILESO=C1OC2C3c4ccc(Br)cc4C(c4ccc(Br)cc43)C2O1
InChIInChI=1S/C17H10Br2O3/c18-7-1-3-9-11(5-7)14-10-4-2-8(19)6-12(10)13(9)15-16(14)22-17(20)21-15/h1-6,13-16H
InChIKeyLDIANPILSSRYAV-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.07
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one?
The IUPAC name of 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one (CID 58827741) is 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one.
What is the SMILES notation for 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one?
The canonical SMILES for 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one is O=C1OC2C3c4ccc(Br)cc4C(c4ccc(Br)cc43)C2O1.
What is the InChIKey of 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one?
The InChIKey is LDIANPILSSRYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2O3/c18-7-1-3-9-11(5-7)14-10-4-2-8(19)6-12(10)13(9)15-16(14)22-17(20)21-15/h1-6,13-16H.
What are the key properties of 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one?
4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one has a molecular weight of 422.07 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one is sourced from PubChem (CID 58827741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).