9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane

C16H20Br2O2 — CID 79894468

IUPAC9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane
SMILESBrCc1ccc(OC2CCOC3(CCCC3)C2)c(Br)c1
InChIInChI=1S/C16H20Br2O2/c17-11-12-3-4-15(14(18)9-12)20-13-5-8-19-16(10-13)6-1-2-7-16/h3-4,9,13H,1-2,5-8,10-11H2
InChIKeyOJHZKJGKFYPHKT-UHFFFAOYSA-N
MW404.14 g/mol
LogP5.21
Rot. Bonds3

About 9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane

9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane (PubChem CID 79894468) has the molecular formula C16H20Br2O2 and a molecular weight of 404.14 g/mol. Its IUPAC name is 9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane.

Molecular Properties

Compound Name9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane
PubChem CID79894468
Molecular FormulaC16H20Br2O2
Molecular Weight404.14 g/mol
Exact Mass401.98
IUPAC Name9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane
SMILESBrCc1ccc(OC2CCOC3(CCCC3)C2)c(Br)c1
InChIInChI=1S/C16H20Br2O2/c17-11-12-3-4-15(14(18)9-12)20-13-5-8-19-16(10-13)6-1-2-7-16/h3-4,9,13H,1-2,5-8,10-11H2
InChIKeyOJHZKJGKFYPHKT-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.14
LogP ≤ 55.21
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

9-(2-bromophenoxy)-6-oxaspiro[4.5]decane
CID 79905452
9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894152
4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79906041
4-(2-bromophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 79905383
2-bromo-4-(bromomethyl)-1-cyclohexyloxybenzene
CID 63535060
9-(5-bromo-2-methylphenoxy)-6-oxaspiro[4.5]decane
CID 107284316
4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane
CID 79900229
[4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluorophenyl]methanol
CID 107690992
4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane
CID 107699038
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenesulfonamide
CID 79900573
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392
5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904366

Frequently Asked Questions

What is the IUPAC name of 9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane?
The IUPAC name of 9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane (CID 79894468) is 9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane.
What is the SMILES notation for 9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane?
The canonical SMILES for 9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane is BrCc1ccc(OC2CCOC3(CCCC3)C2)c(Br)c1.
What is the InChIKey of 9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane?
The InChIKey is OJHZKJGKFYPHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2O2/c17-11-12-3-4-15(14(18)9-12)20-13-5-8-19-16(10-13)6-1-2-7-16/h3-4,9,13H,1-2,5-8,10-11H2.
What are the key properties of 9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane?
9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane has a molecular weight of 404.14 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane is sourced from PubChem (CID 79894468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).