8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane

C7H7BrO3 — CID 13283333

IUPAC8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane
SMILESBrC1C2OC2C2OC2C2OC12
InChIInChI=1S/C7H7BrO3/c8-1-2-4(9-2)6-7(11-6)5-3(1)10-5/h1-7H
InChIKeyYQNPYNXGVUKESF-UHFFFAOYSA-N
MW219.03 g/mol
LogP0.07
Rot. Bonds

About 8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane

8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane (PubChem CID 13283333) has the molecular formula C7H7BrO3 and a molecular weight of 219.03 g/mol. Its IUPAC name is 8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane.

Molecular Properties

Compound Name8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane
PubChem CID13283333
Molecular FormulaC7H7BrO3
Molecular Weight219.03 g/mol
Exact Mass217.96
IUPAC Name8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane
SMILESBrC1C2OC2C2OC2C2OC12
InChIInChI=1S/C7H7BrO3/c8-1-2-4(9-2)6-7(11-6)5-3(1)10-5/h1-7H
InChIKeyYQNPYNXGVUKESF-UHFFFAOYSA-N
XLogP0.07
TPSA37.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane?
The IUPAC name of 8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane (CID 13283333) is 8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane.
What is the SMILES notation for 8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane?
The canonical SMILES for 8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane is BrC1C2OC2C2OC2C2OC12.
What is the InChIKey of 8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane?
The InChIKey is YQNPYNXGVUKESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3/c8-1-2-4(9-2)6-7(11-6)5-3(1)10-5/h1-7H.
What are the key properties of 8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane?
8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane has a molecular weight of 219.03 g/mol, XLogP of 0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decane is sourced from PubChem (CID 13283333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).