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

C30H30Br2O8 — CID 139042289

IUPACethyl (1S,4R,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@@]21c1ccc(Br)cc1.CCOC(=O)[C@@H]1CC[C@@H]2C(=O)O[C@@]21c1ccc(Br)cc1
InChIInChI=1S/2C15H15BrO4/c2*1-2-19-13(17)11-7-8-12-14(18)20-15(11,12)9-3-5-10(16)6-4-9/h2*3-6,11-12H,2,7-8H2,1H3/t2*11-,12+,15+/m00/s1
InChIKeyARVSAEWVBSDRME-DNCAAUDISA-N
MW678.37 g/mol
LogP5.58
Rot. Bonds6

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

ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 139042289) has the molecular formula C30H30Br2O8 and a molecular weight of 678.37 g/mol. Its IUPAC name is ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID139042289
Molecular FormulaC30H30Br2O8
Molecular Weight678.37 g/mol
Exact Mass676.03
IUPAC Nameethyl (1S,4R,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@@]21c1ccc(Br)cc1.CCOC(=O)[C@@H]1CC[C@@H]2C(=O)O[C@@]21c1ccc(Br)cc1
InChIInChI=1S/2C15H15BrO4/c2*1-2-19-13(17)11-7-8-12-14(18)20-15(11,12)9-3-5-10(16)6-4-9/h2*3-6,11-12H,2,7-8H2,1H3/t2*11-,12+,15+/m00/s1
InChIKeyARVSAEWVBSDRME-DNCAAUDISA-N
XLogP5.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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

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Related Compounds

ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 60170804
ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 139042290
ethyl (1R,4R,5R)-5-(3-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 177528758
ethyl (1R,4R,5R)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 177634714

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate (CID 139042289) is ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,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@@]21c1ccc(Br)cc1.CCOC(=O)[C@@H]1CC[C@@H]2C(=O)O[C@@]21c1ccc(Br)cc1.
What is the InChIKey of ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is ARVSAEWVBSDRME-DNCAAUDISA-N. The full InChI is InChI=1S/2C15H15BrO4/c2*1-2-19-13(17)11-7-8-12-14(18)20-15(11,12)9-3-5-10(16)6-4-9/h2*3-6,11-12H,2,7-8H2,1H3/t2*11-,12+,15+/m00/s1.
What are the key properties of ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 678.37 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 139042289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).