NP-MRD: Showing NP-Card for 3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one (NP0086437)

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Record Information

Version

2.0

Created at

2022-04-29 06:44:31 UTC

Updated at

2022-04-29 06:44:31 UTC

NP-MRD ID

NP0086437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one

Description

3-(Hydroperoxymethyl)-6-(2-hydroxydodecan-2-yl)-4-methoxy-2H-pyran-2-one belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one is found in Monascus purpureus BCRC 38113. 3-(Hydroperoxymethyl)-6-(2-hydroxydodecan-2-yl)-4-methoxy-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 57 57  0  0  0  0  0  0  0  0999 V2000
    7.9467    1.5259   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661    0.3906   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    0.7421    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208   -0.3642    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736   -0.1133    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    1.0743    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    1.0828   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.0380   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.2057    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -1.3970   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -1.7620    0.4084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6292   -2.0748    1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -3.0341   -0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -0.8662    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -1.1869   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743   -0.3638   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2434   -0.6510   -1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -1.8883   -2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    0.8678   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585    1.7559   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125    2.9666    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132    3.6747   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276    1.1338    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    2.1989    1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    0.2813    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973    1.1842   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6442    2.2510   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038    2.1020    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.1831   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118   -0.5107   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.9316    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784    1.6834   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -1.2693    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -0.6472   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    0.0780    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -1.0559    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    1.9693    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    1.2943    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    1.2045   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.0229   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -1.0190   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    0.1864   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    0.6731    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -0.3893    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -1.1880   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.2620   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -2.8022    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.1896    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -2.6179    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -2.9198   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -2.1564   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913   -2.7493   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1694   -2.0369   -2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199   -1.8199   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186    1.2499    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    1.9134   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    3.9566   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
M  END


  Mrv1533004191518312D          

 25 25  0  0  0  0            999 V2000
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC(C)(O)C1=CC(OC)=C(COO)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O6/c1-4-5-6-7-8-9-10-11-12-19(2,21)17-13-16(23-3)15(14-24-22)18(20)25-17/h13,21-22H,4-12,14H2,1-3H3

> <INCHI_KEY>
AHKKIWBCTDQGQS-UHFFFAOYSA-N

> <FORMULA>
C19H32O6

> <MOLECULAR_WEIGHT>
356.459

> <EXACT_MASS>
356.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.538248112418415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(hydroperoxymethyl)-6-(2-hydroxydodecan-2-yl)-4-methoxy-2H-pyran-2-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.955337190333333

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.711241242304194

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.718797430045765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3646377622500987

> <JCHEM_POLAR_SURFACE_AREA>
85.22

> <JCHEM_REFRACTIVITY>
97.97279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroperoxymethyl)-6-(2-hydroxydodecan-2-yl)-4-methoxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.902 -15.194   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.442 -12.526   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.006 -18.480   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14                                                       
CONECT   24   16   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₆

Average Mass

356.4590 Da

Monoisotopic Mass

356.21989 Da

IUPAC Name

3-(hydroperoxymethyl)-6-(2-hydroxydodecan-2-yl)-4-methoxy-2H-pyran-2-one

Traditional Name

3-(hydroperoxymethyl)-6-(2-hydroxydodecan-2-yl)-4-methoxypyran-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(C)(O)C1=CC(OC)=C(COO)C(=O)O1

InChI Identifier

InChI=1S/C19H32O6/c1-4-5-6-7-8-9-10-11-12-19(2,21)17-13-16(23-3)15(14-24-22)18(20)25-17/h13,21-22H,4-12,14H2,1-3H3

InChI Key

AHKKIWBCTDQGQS-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Monascus purpureus BCRC 38113	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Alkyl aryl ether
Pyranone
Tertiary alcohol
Vinylogous ester
Heteroaromatic compound
Hydroperoxide
Lactone
Oxacycle
Alkyl hydroperoxide
Peroxol
Ether
Organic oxygen compound
Aromatic alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	4.39	ALOGPS
logP	3.96	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.97 m³·mol⁻¹	ChemAxon
Polarizability	40.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one (NP0086437)

MOL for NP0086437 (3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one)

3D MOL for NP0086437 (3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one)

3D SDF for NP0086437 (3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one)

3D-SDF for NP0086437 (3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one)

PDB for NP0086437 (3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one)

3D PDB for NP0086437 (3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one)

SMILES for NP0086437 (3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one)

INCHI for NP0086437 (3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one)

Structure for NP0086437 (3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one)

3D Structure for NP0086437 (3-(Hydroperoxymethyl)-6-(1-hydroxy-1-methylundecyl)-4-methoxy-2H-pyran-2-one)