4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene

C17H11BrO — CID 142353444

IUPAC4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene
SMILESBrC1=Cc2c(oc3cc4ccccc4cc23)C=CC1
InChIInChI=1S/C17H11BrO/c18-13-6-3-7-16-15(10-13)14-8-11-4-1-2-5-12(11)9-17(14)19-16/h1-5,7-10H,6H2
InChIKeyIVJVMPALOPOCNH-UHFFFAOYSA-N
MW311.18 g/mol
LogP5.74
Rot. Bonds

About 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene

4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene (PubChem CID 142353444) has the molecular formula C17H11BrO and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene.

Molecular Properties

Compound Name4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene
PubChem CID142353444
Molecular FormulaC17H11BrO
Molecular Weight311.18 g/mol
Exact Mass310.00
IUPAC Name4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene
SMILESBrC1=Cc2c(oc3cc4ccccc4cc23)C=CC1
InChIInChI=1S/C17H11BrO/c18-13-6-3-7-16-15(10-13)14-8-11-4-1-2-5-12(11)9-17(14)19-16/h1-5,7-10H,6H2
InChIKeyIVJVMPALOPOCNH-UHFFFAOYSA-N
XLogP5.74
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.18
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene?
The IUPAC name of 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene (CID 142353444) is 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene.
What is the SMILES notation for 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene?
The canonical SMILES for 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene is BrC1=Cc2c(oc3cc4ccccc4cc23)C=CC1.
What is the InChIKey of 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene?
The InChIKey is IVJVMPALOPOCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO/c18-13-6-3-7-16-15(10-13)14-8-11-4-1-2-5-12(11)9-17(14)19-16/h1-5,7-10H,6H2.
What are the key properties of 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene?
4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene has a molecular weight of 311.18 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene is sourced from PubChem (CID 142353444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).