2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one

C11H15BrO3 — CID 89393676

IUPAC2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one
SMILESO=C1OC2CC3CC1CC(C3)C2OCBr
InChIInChI=1S/C11H15BrO3/c12-5-14-10-7-1-6-2-8(4-7)11(13)15-9(10)3-6/h6-10H,1-5H2
InChIKeyCCAOMJGDSZBJMI-UHFFFAOYSA-N
MW275.14 g/mol
LogP2.09
Rot. Bonds2

About 2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one

2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one (PubChem CID 89393676) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is 2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one.

Molecular Properties

Compound Name2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one
PubChem CID89393676
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one
SMILESO=C1OC2CC3CC1CC(C3)C2OCBr
InChIInChI=1S/C11H15BrO3/c12-5-14-10-7-1-6-2-8(4-7)11(13)15-9(10)3-6/h6-10H,1-5H2
InChIKeyCCAOMJGDSZBJMI-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate
CID 88899730
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate
CID 129263937
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate
CID 88899749
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
CID 129082604
1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid
CID 121404214
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid
CID 70331698
[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate
CID 88899227
[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2,3,3-tetramethylbutanoate
CID 170181304
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 160524642
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 162078010
[1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate
CID 89393689
[2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 167629000

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one?
The IUPAC name of 2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one (CID 89393676) is 2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one.
What is the SMILES notation for 2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one?
The canonical SMILES for 2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one is O=C1OC2CC3CC1CC(C3)C2OCBr.
What is the InChIKey of 2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one?
The InChIKey is CCAOMJGDSZBJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3/c12-5-14-10-7-1-6-2-8(4-7)11(13)15-9(10)3-6/h6-10H,1-5H2.
What are the key properties of 2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one?
2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one has a molecular weight of 275.14 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one is sourced from PubChem (CID 89393676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).