1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

C10H13BrO3 — CID 16637017

IUPAC1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)C2CCC1(CBr)C(=O)OC2=O
InChIInChI=1S/C10H13BrO3/c1-9(2)6-3-4-10(9,5-11)8(13)14-7(6)12/h6H,3-5H2,1-2H3
InChIKeyUSVUIHQBIQHPNO-UHFFFAOYSA-N
MW261.11 g/mol
LogP1.89
Rot. Bonds1

About 1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 16637017) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is 1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID16637017
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)C2CCC1(CBr)C(=O)OC2=O
InChIInChI=1S/C10H13BrO3/c1-9(2)6-3-4-10(9,5-11)8(13)14-7(6)12/h6H,3-5H2,1-2H3
InChIKeyUSVUIHQBIQHPNO-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5198403
(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813688
(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 117059676
(1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione
CID 12993237
3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 543376
5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione
CID 102568082
(1R,3R,4S,7R)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 98135386
(1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 22831477
(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 129433758
1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5240848
(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813770
(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
CID 148551868

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (CID 16637017) is 1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is CC1(C)C2CCC1(CBr)C(=O)OC2=O.
What is the InChIKey of 1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is USVUIHQBIQHPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-9(2)6-3-4-10(9,5-11)8(13)14-7(6)12/h6H,3-5H2,1-2H3.
What are the key properties of 1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 261.11 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 16637017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).