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Record Information
Version2.0
Created at2022-09-10 16:55:27 UTC
Updated at2022-09-10 16:55:27 UTC
NP-MRD IDNP0302985
Secondary Accession NumbersNone
Natural Product Identification
Common Name7'-(acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]tetradecan]-6'-ylmethyl acetate
Description[7'-(Acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]Tetradecane]-6'-yl]methyl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 7'-(acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]tetradecan]-6'-ylmethyl acetate is found in Teucrium oliverianum. [7'-(Acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]Tetradecane]-6'-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
[7'-(Acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0,.0,]tetradecane]-6'-yl]methyl acetic acidGenerator
[7'-(Acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]tetradecane]-6'-yl]methyl acetic acidGenerator
Chemical FormulaC24H28O9
Average Mass460.4790 Da
Monoisotopic Mass460.17333 Da
IUPAC Name[7'-(acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]tetradecane]-6'-yl]methyl acetate
Traditional Name7'-(acetyloxy)-11'-(furan-3-yl)-9',13'-dimethyl-4'-oxo-10',14'-dioxaspiro[oxirane-2,5'-tetracyclo[9.2.1.0¹,⁶.0⁹,¹³]tetradecane]-6'-ylmethyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC12C(CC3(C)OC4(CC3(C)C1(CCC(=O)C21CO1)O4)C1=COC=C1)OC(C)=O
InChI Identifier
InChI=1S/C24H28O9/c1-14(25)29-12-21-18(31-15(2)26)9-20(4)19(3)11-23(32-20,16-6-8-28-10-16)33-24(19,21)7-5-17(27)22(21)13-30-22/h6,8,10,18H,5,7,9,11-13H2,1-4H3
InChI KeyPVDDMXMYNHAGMK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Teucrium oliverianumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative Parents
Substituents
  • Naphthofuran
  • Ketal
  • Meta-dioxane
  • Dicarboxylic acid or derivatives
  • Furan
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Ketone
  • Acetal
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • 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
logP1.87ALOGPS
logP1.39ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)16.61ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area113.8 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity109.29 m³·mol⁻¹ChemAxon
Polarizability45.65 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound73657370
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]