Np mrd loader

Record Information
Version2.0
Created at2024-02-22 12:04:43 UTC
Updated at2024-09-03 04:19:34 UTC
NP-MRD IDNP0332546
Natural Product DOIhttps://doi.org/10.57994/1803
Secondary Accession NumbersNone
Natural Product Identification
Common NameStachyline J
DescriptionStachyline J belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on Stachyline J.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H20O5
Average Mass268.3090 Da
Monoisotopic Mass268.13107 Da
IUPAC Namemethyl 2-{4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl}acetate
Traditional Namemethyl 2-{4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl}acetate
CAS Registry NumberNot Available
SMILES
COC(=O)CC1=CC=C(OC[C@@H](O)C(C)(C)O)C=C1
InChI Identifier
InChI=1S/C14H20O5/c1-14(2,17)12(15)9-19-11-6-4-10(5-7-11)8-13(16)18-3/h4-7,12,15,17H,8-9H2,1-3H3/t12-/m1/s1
InChI KeyZGKLLVPEZOCFOD-GFCCVEGCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Fatty acid methyl ester
  • Fatty acid ester
  • Alkyl aryl ether
  • Fatty acyl
  • Monocyclic benzene moiety
  • Methyl ester
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.98ChemAxon
pKa (Strongest Acidic)13.2ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity69.91 m³·mol⁻¹ChemAxon
Polarizability28.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available