(1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C8H7BrO2 — CID 11665670

IUPAC(1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC1=C(Br)C(=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H7BrO2/c1-4-5-2-3-6(11-5)8(10)7(4)9/h2-3,5-6H,1H3/t5-,6+/m1/s1
InChIKeySRRJRRZTGDDABY-RITPCOANSA-N
MW215.05 g/mol
LogP1.56
Rot. Bonds

About (1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

(1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 11665670) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is (1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID11665670
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name(1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC1=C(Br)C(=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H7BrO2/c1-4-5-2-3-6(11-5)8(10)7(4)9/h2-3,5-6H,1H3/t5-,6+/m1/s1
InChIKeySRRJRRZTGDDABY-RITPCOANSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 11665670) is (1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is CC1=C(Br)C(=O)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is SRRJRRZTGDDABY-RITPCOANSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-4-5-2-3-6(11-5)8(10)7(4)9/h2-3,5-6H,1H3/t5-,6+/m1/s1.
What are the key properties of (1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
(1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 215.05 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-bromo-4-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 11665670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).