9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane

C16H20Br2O3 — CID 115962401

IUPAC9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane
SMILESCc1cc(Br)cc(CBr)c1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C16H20Br2O3/c1-11-6-13(18)7-12(9-17)15(11)21-14-2-4-20-16(8-14)3-5-19-10-16/h6-7,14H,2-5,8-10H2,1H3
InChIKeyUUSAFQWTBGUKSW-UHFFFAOYSA-N
MW420.14 g/mol
LogP4.37
Rot. Bonds3

About 9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane

9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane (PubChem CID 115962401) has the molecular formula C16H20Br2O3 and a molecular weight of 420.14 g/mol. Its IUPAC name is 9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane
PubChem CID115962401
Molecular FormulaC16H20Br2O3
Molecular Weight420.14 g/mol
Exact Mass417.98
IUPAC Name9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane
SMILESCc1cc(Br)cc(CBr)c1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C16H20Br2O3/c1-11-6-13(18)7-12(9-17)15(11)21-14-2-4-20-16(8-14)3-5-19-10-16/h6-7,14H,2-5,8-10H2,1H3
InChIKeyUUSAFQWTBGUKSW-UHFFFAOYSA-N
XLogP4.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.14
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane?
The IUPAC name of 9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane (CID 115962401) is 9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane.
What is the SMILES notation for 9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane?
The canonical SMILES for 9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane is Cc1cc(Br)cc(CBr)c1OC1CCOC2(CCOC2)C1.
What is the InChIKey of 9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane?
The InChIKey is UUSAFQWTBGUKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2O3/c1-11-6-13(18)7-12(9-17)15(11)21-14-2-4-20-16(8-14)3-5-19-10-16/h6-7,14H,2-5,8-10H2,1H3.
What are the key properties of 9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane?
9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane has a molecular weight of 420.14 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane is sourced from PubChem (CID 115962401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).