3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane

C17H23BrO — CID 66345741

IUPAC3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
SMILESCc1cc(C)c(C)c(OC2CC(Br)C23CCCC3)c1
InChIInChI=1S/C17H23BrO/c1-11-8-12(2)13(3)14(9-11)19-16-10-15(18)17(16)6-4-5-7-17/h8-9,15-16H,4-7,10H2,1-3H3
InChIKeyXSBRLCOMAKSPDQ-UHFFFAOYSA-N
MW323.27 g/mol
LogP5.09
Rot. Bonds2

About 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane

3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane (PubChem CID 66345741) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
PubChem CID66345741
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Name3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
SMILESCc1cc(C)c(C)c(OC2CC(Br)C23CCCC3)c1
InChIInChI=1S/C17H23BrO/c1-11-8-12(2)13(3)14(9-11)19-16-10-15(18)17(16)6-4-5-7-17/h8-9,15-16H,4-7,10H2,1-3H3
InChIKeyXSBRLCOMAKSPDQ-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
CID 66344194
3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
CID 66345352
3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane
CID 79403190
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111
3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane
CID 66346570
3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane
CID 66345969
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169
3-bromo-1-(2-methyl-3-nitrophenoxy)spiro[3.5]nonane
CID 66345775
3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane
CID 66344195
3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane
CID 66345459
3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane
CID 114042874

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane (CID 66345741) is 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane is Cc1cc(C)c(C)c(OC2CC(Br)C23CCCC3)c1.
What is the InChIKey of 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane?
The InChIKey is XSBRLCOMAKSPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO/c1-11-8-12(2)13(3)14(9-11)19-16-10-15(18)17(16)6-4-5-7-17/h8-9,15-16H,4-7,10H2,1-3H3.
What are the key properties of 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane?
3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane has a molecular weight of 323.27 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane is sourced from PubChem (CID 66345741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).