3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C12H15BrO3 — CID 58609531

IUPAC3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC(C)OC1=C(Br)C(=O)C2(C)C=CC1(C)O2
InChIInChI=1S/C12H15BrO3/c1-7(2)15-10-8(13)9(14)11(3)5-6-12(10,4)16-11/h5-7H,1-4H3
InChIKeyJHVFBGCNRWOXSZ-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.70
Rot. Bonds2

About 3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 58609531) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID58609531
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC(C)OC1=C(Br)C(=O)C2(C)C=CC1(C)O2
InChIInChI=1S/C12H15BrO3/c1-7(2)15-10-8(13)9(14)11(3)5-6-12(10,4)16-11/h5-7H,1-4H3
InChIKeyJHVFBGCNRWOXSZ-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 58609531) is 3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is CC(C)OC1=C(Br)C(=O)C2(C)C=CC1(C)O2.
What is the InChIKey of 3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is JHVFBGCNRWOXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7(2)15-10-8(13)9(14)11(3)5-6-12(10,4)16-11/h5-7H,1-4H3.
What are the key properties of 3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 287.15 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,5-dimethyl-4-propan-2-yloxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 58609531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).