(1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

C15H15BrO4 — CID 134866742

IUPAC(1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCOc1ccc(C2C[C@@H]3C=CC2(Br)C(=O)O3)cc1OC
InChIInChI=1S/C15H15BrO4/c1-18-12-4-3-9(7-13(12)19-2)11-8-10-5-6-15(11,16)14(17)20-10/h3-7,10-11H,8H2,1-2H3/t10-,11?,15?/m0/s1
InChIKeyGGWGRNHJUBDWLY-NLTNOIMHSA-N
MW339.19 g/mol
LogP2.81
Rot. Bonds3

About (1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 134866742) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is (1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID134866742
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Name(1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCOc1ccc(C2C[C@@H]3C=CC2(Br)C(=O)O3)cc1OC
InChIInChI=1S/C15H15BrO4/c1-18-12-4-3-9(7-13(12)19-2)11-8-10-5-6-15(11,16)14(17)20-10/h3-7,10-11H,8H2,1-2H3/t10-,11?,15?/m0/s1
InChIKeyGGWGRNHJUBDWLY-NLTNOIMHSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 134891923
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
(2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 832367
4-(3,4-dimethoxyphenyl)-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione
CID 3467312
N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide
CID 10575812
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
CID 101448114
(1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one
CID 11791406
methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate
CID 90662250
2,5-bis(3,4-dimethoxyphenyl)oxolane
CID 13491508
(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 10364225
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069

Frequently Asked Questions

What is the IUPAC name of (1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 134866742) is (1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is COc1ccc(C2C[C@@H]3C=CC2(Br)C(=O)O3)cc1OC.
What is the InChIKey of (1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is GGWGRNHJUBDWLY-NLTNOIMHSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-18-12-4-3-9(7-13(12)19-2)11-8-10-5-6-15(11,16)14(17)20-10/h3-7,10-11H,8H2,1-2H3/t10-,11?,15?/m0/s1.
What are the key properties of (1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 339.19 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 134866742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).