Np mrd loader

Record Information
Version2.0
Created at2022-09-06 06:26:44 UTC
Updated at2022-09-06 06:26:44 UTC
NP-MRD IDNP0227190
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(2,3-dimethyloxirane-2-carbonyloxy)-2,2-dimethyl-8-oxo-3h,4h-pyrano[3,2-g]chromen-4-yl 2,3-dimethyloxirane-2-carboxylate
DescriptionAC1MXJKJ belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. AC1MXJKJ is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
3-(2,3-Dimethyloxirane-2-carbonyloxy)-2,2-dimethyl-8-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-yl 2,3-dimethyloxirane-2-carboxylic acidGenerator
Chemical FormulaC24H26O9
Average Mass458.4630 Da
Monoisotopic Mass458.15768 Da
IUPAC Name6-(2,3-dimethyloxirane-2-carbonyloxy)-5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8,11-tetraen-7-yl 2,3-dimethyloxirane-2-carboxylate
Traditional Name6-(2,3-dimethyloxirane-2-carbonyloxy)-5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8,11-tetraen-7-yl 2,3-dimethyloxirane-2-carboxylate
CAS Registry NumberNot Available
SMILES
CC1OC1(C)C(=O)OC1C(OC(=O)C2(C)OC2C)C(C)(C)OC2=CC3=C(C=CC(=O)O3)C=C12
InChI Identifier
InChI=1S/C24H26O9/c1-11-23(5,31-11)20(26)29-18-14-9-13-7-8-17(25)28-15(13)10-16(14)33-22(3,4)19(18)30-21(27)24(6)12(2)32-24/h7-12,18-19H,1-6H3
InChI KeyXVGNCXGTKQLGAI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassPyranocoumarins
Direct ParentLinear pyranocoumarins
Alternative Parents
Substituents
  • Linear pyranocoumarin
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Dicarboxylic acid or derivatives
  • Oxirane carboxylic acid
  • Oxirane carboxylic acid or derivatives
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid ester
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • 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
logP3.3ALOGPS
logP3.13ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area113.19 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.58 m³·mol⁻¹ChemAxon
Polarizability46.12 ųChemAxon
Number of Rings5ChemAxon
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 Compound3766646
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]