2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane

C13H21BrO2 — CID 66343412

IUPAC2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane
SMILESBrC1CC(OCC2CCCO2)C12CCCC2
InChIInChI=1S/C13H21BrO2/c14-11-8-12(13(11)5-1-2-6-13)16-9-10-4-3-7-15-10/h10-12H,1-9H2
InChIKeyJYYPACWVBKWTLI-UHFFFAOYSA-N
MW289.21 g/mol
LogP3.28
Rot. Bonds3

About 2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane

2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane (PubChem CID 66343412) has the molecular formula C13H21BrO2 and a molecular weight of 289.21 g/mol. Its IUPAC name is 2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane.

Molecular Properties

Compound Name2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane
PubChem CID66343412
Molecular FormulaC13H21BrO2
Molecular Weight289.21 g/mol
Exact Mass288.07
IUPAC Name2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane
SMILESBrC1CC(OCC2CCCO2)C12CCCC2
InChIInChI=1S/C13H21BrO2/c14-11-8-12(13(11)5-1-2-6-13)16-9-10-4-3-7-15-10/h10-12H,1-9H2
InChIKeyJYYPACWVBKWTLI-UHFFFAOYSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 53.28
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-(oxolan-2-ylmethoxy)spiro[3.6]decan-1-ol
CID 66368745
2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxolane
CID 66344041
2-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]oxane
CID 66345728
1-(oxolan-2-ylmethoxy)spiro[3.6]decan-3-one
CID 66368660
3-bromo-1-ethoxyspiro[3.4]octane
CID 66346132
2-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]oxolane
CID 66343624
3-bromo-1-(2-methylpropoxy)spiro[3.4]octane
CID 66346348
2-[(3-chloro-2,2-diethylcyclobutyl)oxymethyl]oxolane
CID 66343413
oxolan-2-ylmethyl hypochlorite
CID 22491519
3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane
CID 66344695
3-(oxolan-2-ylmethoxy)cyclopentan-1-one
CID 79643554
3-(oxolan-2-ylmethoxy)cyclohexan-1-ol
CID 79618250

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane?
The IUPAC name of 2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane (CID 66343412) is 2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane.
What is the SMILES notation for 2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane?
The canonical SMILES for 2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane is BrC1CC(OCC2CCCO2)C12CCCC2.
What is the InChIKey of 2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane?
The InChIKey is JYYPACWVBKWTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO2/c14-11-8-12(13(11)5-1-2-6-13)16-9-10-4-3-7-15-10/h10-12H,1-9H2.
What are the key properties of 2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane?
2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane has a molecular weight of 289.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane is sourced from PubChem (CID 66343412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).