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Showing NP-Card for 2-(5,5,5-tribromopentyl)oxirane (NP0220337)

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Record Information
Version1.0
Created at2022-09-05 21:36:55 UTC
Updated at2022-09-05 21:36:55 UTC
NP-MRD IDNP0220337
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(5,5,5-tribromopentyl)oxirane
Description2-(5,5,5-Tribromopentyl)oxirane belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). It was first documented in 2022 (PMID: 36033712). Based on a literature review a significant number of articles have been published on 2-(5,5,5-tribromopentyl)oxirane (PMID: 35890083) (PMID: 35644180) (PMID: 35348173) (PMID: 35226494).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0220337 (2-(5,5,5-tribromopentyl)oxirane)


  Mrv1652309052223362D          

 11 11  0  0  0  0            999 V2000
   -1.1908    5.0138    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    4.1888    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    4.1888    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for NP0220337 (2-(5,5,5-tribromopentyl)oxirane)

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3D SDF for NP0220337 (2-(5,5,5-tribromopentyl)oxirane)

  Mrv1652309052223362D          

 11 11  0  0  0  0            999 V2000
   -1.1908    5.0138    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    4.1888    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    4.1888    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC(Br)(Br)CCCCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11Br3O/c8-7(9,10)4-2-1-3-6-5-11-6/h6H,1-5H2

> <INCHI_KEY>
NMNZAYUHSDQKBZ-UHFFFAOYSA-N

> <FORMULA>
C7H11Br3O

> <MOLECULAR_WEIGHT>
350.876

> <EXACT_MASS>
347.836004

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
23.757434831429865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5,5,5-tribromopentyl)oxirane

> <JCHEM_LOGP>
3.4871677416666658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1786728748125626

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
57.502500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(5,5,5-tribromopentyl)oxirane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0220337 (2-(5,5,5-tribromopentyl)oxirane)
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PDB for NP0220337 (2-(5,5,5-tribromopentyl)oxirane)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1 Br   UNK     0      -2.223   9.359   0.000  0.00  0.00          Br+0
HETATM    2  C   UNK     0      -2.223   7.819   0.000  0.00  0.00           C+0
HETATM    3 Br   UNK     0      -3.763   7.819   0.000  0.00  0.00          Br+0
HETATM    4 Br   UNK     0      -0.683   7.819   0.000  0.00  0.00          Br+0
HETATM    5  C   UNK     0      -2.223   6.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.889   5.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0220337 (2-(5,5,5-tribromopentyl)oxirane)
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SMILES for NP0220337 (2-(5,5,5-tribromopentyl)oxirane)
BrC(Br)(Br)CCCCC1CO1
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INCHI for NP0220337 (2-(5,5,5-tribromopentyl)oxirane)
InChI=1S/C7H11Br3O/c8-7(9,10)4-2-1-3-6-5-11-6/h6H,1-5H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H11Br3O
Average Mass350.8760 Da
Monoisotopic Mass347.83600 Da
IUPAC Name2-(5,5,5-tribromopentyl)oxirane
Traditional Name2-(5,5,5-tribromopentyl)oxirane
CAS Registry NumberNot Available
SMILES
BrC(Br)(Br)CCCCC1CO1
InChI Identifier
InChI=1S/C7H11Br3O/c8-7(9,10)4-2-1-3-6-5-11-6/h6H,1-5H2
InChI KeyNMNZAYUHSDQKBZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassEpoxides  
Sub ClassNot Available
Direct ParentEpoxides  
Alternative Parents
Substituents
  • Oxacycle
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl bromide
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.49ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.5 m³·mol⁻¹ChemAxon
Polarizability23.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163192412  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ali HM, El-Ossaily YA, Metwally SA, Althobaiti IO, Altaleb HA, Naffea YA, Tolba MS: Catalytic and Multicomponent Reactions for Green Synthesis of Some Pyrazolone Compounds and Evaluation as Antimicrobial Agents. ACS Omega. 2022 Aug 8;7(33):29142-29152. doi: 10.1021/acsomega.2c03070. eCollection 2022 Aug 23. [PubMed:36033712  ] 
  2. Montero V, Montana M, Khoumeri O, Correard F, Esteve MA, Vanelle P: Synthesis, In Vitro Antiproliferative Activity, and In Silico Evaluation of Novel Oxiranyl-Quinoxaline Derivatives. Pharmaceuticals (Basel). 2022 Jun 23;15(7). pii: ph15070781. doi: 10.3390/ph15070781. [PubMed:35890083  ] 
  3. Sato S, Kudo F, Eguchi T: Characterization of the cobalamin-dependent radical S-adenosyl-l-methionine enzyme C-methyltransferase Fom3 in fosfomycin biosynthesis. Methods Enzymol. 2022;669:45-70. doi: 10.1016/bs.mie.2021.11.025. Epub 2021 Dec 31. [PubMed:35644180  ] 
  4. Chernykh AV, Chernykh AV, Radchenko DS, Chheda PR, Rusanov EB, Grygorenko OO, Spies MA, Volochnyuk DM, Komarov IV: A stereochemical journey around spirocyclic glutamic acid analogs. Org Biomol Chem. 2022 Apr 13;20(15):3183-3200. doi: 10.1039/d2ob00146b. [PubMed:35348173  ] 
  5. Born M, Fessard TC, Gottemann L, Plank J, Klapotke TM: A GAP Replacement, Part 2: Preparation of Poly(3-azidooxetane) via Azidation of Poly(3-tosyloxyoxetane) and Poly(3-mesyloxyoxetane). J Org Chem. 2022 Mar 18;87(6):4097-4106. doi: 10.1021/acs.joc.1c02907. Epub 2022  Feb 28. [PubMed:35226494  ] 
  6. LOTUS database [Link]