Np mrd loader

Record Information
Version2.0
Created at2022-09-12 01:05:35 UTC
Updated at2022-09-12 01:05:35 UTC
NP-MRD IDNP0322362
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2h-furo[3,2-b]oxocin-8-ol
Description7-Bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2H-furo[3,2-b]oxocin-8-ol belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. 7-bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2h-furo[3,2-b]oxocin-8-ol is found in Laurencia obtusa. Based on a literature review very few articles have been published on 7-bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2H-furo[3,2-b]oxocin-8-ol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H21Br3O3
Average Mass489.0420 Da
Monoisotopic Mass485.90408 Da
IUPAC Name7-bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2H-furo[3,2-b]oxocin-8-ol
Traditional Name7-bromo-2-(1-bromoprop-2-yn-1-yl)-5-(1-bromopropyl)-octahydro-2H-furo[3,2-b]oxocin-8-ol
CAS Registry NumberNot Available
SMILES
CCC(Br)C1CC(Br)C(O)CC2OC(CC2O1)C(Br)C#C
InChI Identifier
InChI=1S/C15H21Br3O3/c1-3-8(16)12-5-10(18)11(19)6-14-15(20-12)7-13(21-14)9(17)4-2/h2,8-15,19H,3,5-7H2,1H3
InChI KeyCYCQRZMWRXZOJA-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 Origin
Species NameSourceReference
Laurencia obtusaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxocins
Sub ClassNot Available
Direct ParentOxocins
Alternative Parents
Substituents
  • Oxocin
  • Tetrahydrofuran
  • Bromohydrin
  • Halohydrin
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Acetylide
  • Oxacycle
  • Alkyl bromide
  • Organic oxygen compound
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Alcohol
  • Alkyl halide
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP3.36ChemAxon
pKa (Strongest Acidic)14.06ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.2 m³·mol⁻¹ChemAxon
Polarizability39.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound14412605
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]