3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane

C17H23BrO2 — CID 66345253

IUPAC3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane
SMILESCOc1cccc(OC2CC(Br)C23CCCCCC3)c1
InChIInChI=1S/C17H23BrO2/c1-19-13-7-6-8-14(11-13)20-16-12-15(18)17(16)9-4-2-3-5-10-17/h6-8,11,15-16H,2-5,9-10,12H2,1H3
InChIKeyUKSQDIVDNDLRCM-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.95
Rot. Bonds3

About 3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane

3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane (PubChem CID 66345253) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane
PubChem CID66345253
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane
SMILESCOc1cccc(OC2CC(Br)C23CCCCCC3)c1
InChIInChI=1S/C17H23BrO2/c1-19-13-7-6-8-14(11-13)20-16-12-15(18)17(16)9-4-2-3-5-10-17/h6-8,11,15-16H,2-5,9-10,12H2,1H3
InChIKeyUKSQDIVDNDLRCM-UHFFFAOYSA-N
XLogP4.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.95
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-1-(3-fluorophenoxy)spiro[3.5]nonane
CID 66345275
3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane
CID 66343418
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169
3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane
CID 66344195
3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
CID 66345993
3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane
CID 66345783
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
3-bromo-1-(4-tert-butylphenoxy)spiro[3.4]octane
CID 66345048
3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
CID 66344194
3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane
CID 66344082
3-bromo-1-(3-bromo-5-fluorophenoxy)spiro[3.5]nonane
CID 81325637

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane?
The IUPAC name of 3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane (CID 66345253) is 3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane is COc1cccc(OC2CC(Br)C23CCCCCC3)c1.
What is the InChIKey of 3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane?
The InChIKey is UKSQDIVDNDLRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-19-13-7-6-8-14(11-13)20-16-12-15(18)17(16)9-4-2-3-5-10-17/h6-8,11,15-16H,2-5,9-10,12H2,1H3.
What are the key properties of 3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane?
3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane has a molecular weight of 339.27 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane is sourced from PubChem (CID 66345253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).