Np mrd loader

Record Information
Version2.0
Created at2022-09-12 11:21:20 UTC
Updated at2022-09-12 11:21:21 UTC
NP-MRD IDNP0328145
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,9r,12s)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-triene
Description(1S,9R,12S)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2(7),3,5-triene belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. (1s,9r,12s)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-triene is found in Laurencia caraibica. Based on a literature review very few articles have been published on (1S,9R,12S)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2(7),3,5-triene.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H18BrIO
Average Mass421.1160 Da
Monoisotopic Mass419.95857 Da
IUPAC Name(1S,9R,12S)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene
Traditional Name(1S,9R,12S)-4-bromo-9-(iodomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene
CAS Registry NumberNot Available
SMILES
C[C@H]1[C@]2(C)CC[C@@]1(CI)OC1=C2C=C(Br)C(C)=C1
InChI Identifier
InChI=1S/C15H18BrIO/c1-9-6-13-11(7-12(9)16)14(3)4-5-15(8-17,18-13)10(14)2/h6-7,10H,4-5,8H2,1-3H3/t10-,14-,15-/m0/s1
InChI KeyGSLUQYUFBYSYQN-LKTVYLICSA-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 caraibicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Alkyl aryl ether
  • Aryl bromide
  • Aryl halide
  • Benzenoid
  • Ether
  • Oxacycle
  • Organooxygen compound
  • Organoiodide
  • Organobromide
  • Organohalogen compound
  • Alkyl halide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alkyl iodide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP5.61ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity86.75 m³·mol⁻¹ChemAxon
Polarizability34.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 Compound163025840
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]