1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one

C21H28Br2O2 — CID 91000328

IUPAC1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC(CBr)C1CC2CBr)c1ccccc1
InChIInChI=1S/C21H28Br2O2/c1-2-6-15(14-7-4-3-5-8-14)10-19(24)21-18-9-17(13-23)20(25-21)11-16(18)12-22/h3-5,7-8,15-18,20-21H,2,6,9-13H2,1H3
InChIKeyINWGYKOXEICJOZ-UHFFFAOYSA-N
MW472.26 g/mol
LogP5.73
Rot. Bonds8

About 1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one

1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one (PubChem CID 91000328) has the molecular formula C21H28Br2O2 and a molecular weight of 472.26 g/mol. Its IUPAC name is 1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
PubChem CID91000328
Molecular FormulaC21H28Br2O2
Molecular Weight472.26 g/mol
Exact Mass470.05
IUPAC Name1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC(CBr)C1CC2CBr)c1ccccc1
InChIInChI=1S/C21H28Br2O2/c1-2-6-15(14-7-4-3-5-8-14)10-19(24)21-18-9-17(13-23)20(25-21)11-16(18)12-22/h3-5,7-8,15-18,20-21H,2,6,9-13H2,1H3
InChIKeyINWGYKOXEICJOZ-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.26
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
The IUPAC name of 1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one (CID 91000328) is 1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one.
What is the SMILES notation for 1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
The canonical SMILES for 1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one is CCCC(CC(=O)C1OC2CC(CBr)C1CC2CBr)c1ccccc1.
What is the InChIKey of 1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
The InChIKey is INWGYKOXEICJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Br2O2/c1-2-6-15(14-7-4-3-5-8-14)10-19(24)21-18-9-17(13-23)20(25-21)11-16(18)12-22/h3-5,7-8,15-18,20-21H,2,6,9-13H2,1H3.
What are the key properties of 1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one has a molecular weight of 472.26 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,7-bis(bromomethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one is sourced from PubChem (CID 91000328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).