ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate

C15H15BrO4 — CID 139042290

IUPACethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H]2C(=O)O[C@]12c1ccc(Br)cc1
InChIInChI=1S/C15H15BrO4/c1-2-19-13(17)11-7-8-12-14(18)20-15(11,12)9-3-5-10(16)6-4-9/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,15-/m1/s1
InChIKeyWOGRRQMZUJQIDR-LALPHHSUSA-N
MW339.19 g/mol
LogP2.79
Rot. Bonds3

About ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate

ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 139042290) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID139042290
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Nameethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H]2C(=O)O[C@]12c1ccc(Br)cc1
InChIInChI=1S/C15H15BrO4/c1-2-19-13(17)11-7-8-12-14(18)20-15(11,12)9-3-5-10(16)6-4-9/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,15-/m1/s1
InChIKeyWOGRRQMZUJQIDR-LALPHHSUSA-N
XLogP2.79
TPSA52.60 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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 134945948
ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 60170804
ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 122214240
ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 139042289
benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 166439149
dimethyl (4aS,7R,7aR)-7-(4-bromophenyl)-1-oxo-3-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 168305143
ethyl (1R,4R,5R)-7-oxo-5-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 177530022
(2S,3S)-Ethyl 2-(4-bromophenyl)tetrahydro-2H-pyran-3-carboxylate
CID 67310102
(2R,3R)-ethyl 2-(4-bromophenyl)tetrahydro-2H-pyran-3-carboxylate
CID 67310104
Ethyl 2-(4-bromophenyl)oxane-3-carboxylate
CID 67310107
Methyl 5-bromo-4'-oxospiro[1,2-dihydroindene-3,6'-oxane]-3'-carboxylate
CID 171641039
2-[2-(4-Bromophenyl)oxetan-2-yl]acetic acid
CID 84208205

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate (CID 139042290) is ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate is CCOC(=O)[C@H]1CC[C@@H]2C(=O)O[C@]12c1ccc(Br)cc1.
What is the InChIKey of ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is WOGRRQMZUJQIDR-LALPHHSUSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-2-19-13(17)11-7-8-12-14(18)20-15(11,12)9-3-5-10(16)6-4-9/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,15-/m1/s1.
What are the key properties of ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 339.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 139042290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).