NP-MRD: Showing NP-Card for 3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate (NP0155262)

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Record Information

Version

2.0

Created at

2022-09-02 12:17:25 UTC

Updated at

2022-09-02 12:17:25 UTC

NP-MRD ID

NP0155262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate

Description

1-Methoxy-3-[3,5-dimethyl-6-(1-methyl-3-acetoxypropyl)tetrahydro-2H-pyran-2-yl]-4-hydroxy-5-phenylpyridine-2(1H)-one belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate is found in Septoria pistaciarum. Based on a literature review very few articles have been published on 1-Methoxy-3-[3,5-dimethyl-6-(1-methyl-3-acetoxypropyl)tetrahydro-2H-pyran-2-yl]-4-hydroxy-5-phenylpyridine-2(1H)-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214172D          

 32 34  0  0  0  0            999 V2000
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    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
   -0.0000    1.6500    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
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
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   -3.2634   -1.4525    2.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -0.6819    1.8546 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1636    2.3751   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    0.8212   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    1.6374   -1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -0.4037    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -0.8264   -0.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9688   -1.0489    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -1.2404   -0.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3878   -0.9727    0.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5622   -1.9412    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.3684    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    1.5600    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    1.9799   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859    2.3564    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    2.8212   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    2.2986    1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -2.6832   -0.9044 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7071   -2.7531   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -3.2179   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -2.1923   -1.3724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6272   -2.6810   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.1289    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -2.2428    1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -2.0313    4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8458    1.5903   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876    1.4542   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -0.1004   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -0.5897   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927   -0.9125   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -1.8384    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -1.5490    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -2.9519    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.4582    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.1700    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    2.4117    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    1.3519   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055    2.5906   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525    2.3767   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    3.9230   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -3.3696   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -3.7267   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -1.8887   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31  3  1  0
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 29 15  1  0
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  7 37  1  0
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 11 41  1  0
M  END


  Mrv1652309022214172D          

 32 34  0  0  0  0            999 V2000
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0155262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CON1C=C(C(O)=C(C2OC(C(C)CCOC(C)=O)C(C)CC2C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO6/c1-15(11-12-31-18(4)27)23-16(2)13-17(3)24(32-23)21-22(28)20(14-26(30-5)25(21)29)19-9-7-6-8-10-19/h6-10,14-17,23-24,28H,11-13H2,1-5H3

> <INCHI_KEY>
DLKYWTQMMDJTIW-UHFFFAOYSA-N

> <FORMULA>
C25H33NO6

> <MOLECULAR_WEIGHT>
443.54

> <EXACT_MASS>
443.230787787

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93400397439507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-1,2-dihydropyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.659596303999999

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464296570834648

> <JCHEM_PKA_STRONGEST_BASIC>
-4.100766339895041

> <JCHEM_POLAR_SURFACE_AREA>
85.30000000000001

> <JCHEM_REFRACTIVITY>
121.29549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  10.010   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -5.335   9.240   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   31                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   15   30                                                  
CONECT   30   29                                                            
CONECT   31   14    3   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₃NO₆

Average Mass

443.5400 Da

Monoisotopic Mass

443.23079 Da

IUPAC Name

3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-1,2-dihydropyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate

Traditional Name

3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate

CAS Registry Number

Not Available

SMILES

CON1C=C(C(O)=C(C2OC(C(C)CCOC(C)=O)C(C)CC2C)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H33NO6/c1-15(11-12-31-18(4)27)23-16(2)13-17(3)24(32-23)21-22(28)20(14-26(30-5)25(21)29)19-9-7-6-8-10-19/h6-10,14-17,23-24,28H,11-13H2,1-5H3

InChI Key

DLKYWTQMMDJTIW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Septoria pistaciarum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
Dihydropyridine
Pyridinone
Hydroxypyridine
Monocyclic benzene moiety
Hydropyridine
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Lactam
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Oxacycle
Azacycle
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.53	ALOGPS
logP	3.66	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121.3 m³·mol⁻¹	ChemAxon
Polarizability	48.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56660716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate (NP0155262)

MOL for NP0155262 (3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate)

3D MOL for NP0155262 (3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate)

3D SDF for NP0155262 (3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate)

3D-SDF for NP0155262 (3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate)

PDB for NP0155262 (3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate)

3D PDB for NP0155262 (3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate)

SMILES for NP0155262 (3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate)

INCHI for NP0155262 (3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate)

Structure for NP0155262 (3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate)

3D Structure for NP0155262 (3-[6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl acetate)