Np mrd loader

Record Information
Version2.0
Created at2024-02-24 08:00:54 UTC
Updated at2024-09-03 04:19:38 UTC
NP-MRD IDNP0332565
Natural Product DOIhttps://doi.org/10.57994/1823
Secondary Accession NumbersNone
Natural Product Identification
Common Name1S,5S,7R,8S-3-exo,7-endo-(+)-8-epi-9-deoxygoniopypyrone
Description(7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]Nonan-3-one belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on (7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]Nonan-3-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H14O4
Average Mass234.2510 Da
Monoisotopic Mass234.08921 Da
IUPAC Name(7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
Traditional Name(7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CAS Registry NumberNot Available
SMILES
[H]C1([H])C(=O)OC2([H])C([H])([H])C1([H])O[C@]([H])(C1=CC=CC=C1)[C@@]2([H])O
InChI Identifier
InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9?,10?,12-,13+/m0/s1
InChI KeyZPVLUTBGTWEMGV-XYJRBWASSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-05-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-05-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-05-02View Spectrum
HMQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-05-02View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-05-02View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-05-02View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
lanceolatus
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentC-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • Delta_valerolactone
  • Delta valerolactone
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • 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
logP0.98ChemAxon
pKa (Strongest Acidic)13.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.08 m³·mol⁻¹ChemAxon
Polarizability22.85 ųChemAxon
Number of Rings3ChemAxon
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 ID64855010
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