Np mrd loader

Showing NP-Card for 4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one (NP0225625)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-06 04:24:17 UTC
Updated at2022-09-06 04:24:17 UTC
NP-MRD IDNP0225625
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one
Description4-Methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]-2H-pyran-2-one belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one is found in Piper methysticum. 4-Methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0225625 (4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one)


  Mrv1652310051708432D          

 20 22  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17  1  1  0  0  0  0
 17 10  1  0  0  0  0
 18  2  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
Download

3D MOL for NP0225625 (4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one)

Download
3D SDF for NP0225625 (4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one)

  Mrv1652310051708432D          

 20 22  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17  1  1  0  0  0  0
 17 10  1  0  0  0  0
 18  2  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1OC1C1=CC(OC)=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c1-17-10-5-3-9(4-6-10)14-15(20-14)12-7-11(18-2)8-13(16)19-12/h3-8,14-15H,1-2H3

> <INCHI_KEY>
TZFFHRMBFYPIBW-UHFFFAOYSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.272

> <EXACT_MASS>
274.084123551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.655710563286192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.772936624333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0882119096722205

> <JCHEM_POLAR_SURFACE_AREA>
57.290000000000006

> <JCHEM_REFRACTIVITY>
73.3002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0225625 (4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one)
Download
PDB for NP0225625 (4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one)
HEADER    PROTEIN                                 05-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-17         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   9.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   5.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.104   8.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770   7.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.104   5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.437   7.494   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.104   3.644   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.771   8.264   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.564   8.264   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.437   5.954   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.874   2.310   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7   11   12                                                       
CONECT    8   11   13                                                       
CONECT    9    3    4   14                                                  
CONECT   10    5    6   17                                                  
CONECT   11    7    8   18                                                  
CONECT   12    7   15   19                                                  
CONECT   13    8   16   19                                                  
CONECT   14    9   15   20                                                  
CONECT   15   12   14   20                                                  
CONECT   16   13                                                            
CONECT   17    1   10                                                       
CONECT   18    2   11                                                       
CONECT   19   12   13                                                       
CONECT   20   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

Download
3D PDB for NP0225625 (4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one)
Download
SMILES for NP0225625 (4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one)
COC1=CC=C(C=C1)C1OC1C1=CC(OC)=CC(=O)O1
Download
INCHI for NP0225625 (4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one)
InChI=1S/C15H14O5/c1-17-10-5-3-9(4-6-10)14-15(20-14)12-7-11(18-2)8-13(16)19-12/h3-8,14-15H,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC15H14O5
Average Mass274.2720 Da
Monoisotopic Mass274.08412 Da
IUPAC Name4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]-2H-pyran-2-one
Traditional Name4-methoxy-6-[3-(4-methoxyphenyl)oxiran-2-yl]pyran-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1OC1C1=CC(OC)=CC(=O)O1
InChI Identifier
InChI=1S/C15H14O5/c1-17-10-5-3-9(4-6-10)14-15(20-14)12-7-11(18-2)8-13(16)19-12/h3-8,14-15H,1-2H3
InChI KeyTZFFHRMBFYPIBW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Piper methysticumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassAnisoles  
Direct ParentAnisoles  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous ester
    • 

  • Lactone
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.24ALOGPS
logP1.77ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.3 m³·mol⁻¹ChemAxon
Polarizability27.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0148787  
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 Compound9900190  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]