4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane

C17H22Br2O2 — CID 79900229

IUPAC4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane
SMILESBrCc1cccc(Br)c1OC1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H22Br2O2/c18-12-13-5-4-6-15(19)16(13)21-14-7-10-20-17(11-14)8-2-1-3-9-17/h4-6,14H,1-3,7-12H2
InChIKeyFSLFACXSSZNDGJ-UHFFFAOYSA-N
MW418.17 g/mol
LogP5.60
Rot. Bonds3

About 4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane

4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane (PubChem CID 79900229) has the molecular formula C17H22Br2O2 and a molecular weight of 418.17 g/mol. Its IUPAC name is 4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane
PubChem CID79900229
Molecular FormulaC17H22Br2O2
Molecular Weight418.17 g/mol
Exact Mass416.00
IUPAC Name4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane
SMILESBrCc1cccc(Br)c1OC1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H22Br2O2/c18-12-13-5-4-6-15(19)16(13)21-14-7-10-20-17(11-14)8-2-1-3-9-17/h4-6,14H,1-3,7-12H2
InChIKeyFSLFACXSSZNDGJ-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.17
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine
CID 79904447
[3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
CID 79899075
[3-bromo-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79894610
9-(2-bromophenoxy)-6-oxaspiro[4.5]decane
CID 79905452
9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894468
3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 104831304
N-methyl-1-[3-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]methanamine
CID 115952194
1-[3-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]propan-2-amine
CID 115958121
2-[2-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]ethanol
CID 107713039
8-(3-bromophenoxy)-5-oxaspiro[3.5]nonane
CID 79906398
3-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904555
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898765

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane?
The IUPAC name of 4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane (CID 79900229) is 4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane.
What is the SMILES notation for 4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane?
The canonical SMILES for 4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane is BrCc1cccc(Br)c1OC1CCOC2(CCCCC2)C1.
What is the InChIKey of 4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane?
The InChIKey is FSLFACXSSZNDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2O2/c18-12-13-5-4-6-15(19)16(13)21-14-7-10-20-17(11-14)8-2-1-3-9-17/h4-6,14H,1-3,7-12H2.
What are the key properties of 4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane?
4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane has a molecular weight of 418.17 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane is sourced from PubChem (CID 79900229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).