Np mrd loader

Showing NP-Card for Asitrocinone (NP0338049)

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Record Information
Version2.0
Created at2024-09-11 13:36:51 UTC
Updated at2024-09-11 13:36:51 UTC
NP-MRD IDNP0338049
Secondary Accession NumbersNone
Natural Product Identification
Common NameAsitrocinone
DescriptionAsitrocinone belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review very few articles have been published on Asitrocinone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338049 (Asitrocinone)


  Mrv2104 05262316092D          

 42 43  0  0  0  0            999 V2000
   -5.5171   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488   -1.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    0.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    3.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    1.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -3.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
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  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  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
 12 13  1  0  0  0  0
 13 14  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
Download

3D MOL for NP0338049 (Asitrocinone)

Download
3D SDF for NP0338049 (Asitrocinone)

  Mrv2104 05262316092D          

 42 43  0  0  0  0            999 V2000
   -5.5171   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488   -1.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    0.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    3.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    1.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -3.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  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
 12 13  1  0  0  0  0
 13 14  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3

> <INCHI_KEY>
FUIXSBBJEDTCNV-UHFFFAOYNA-N

> <FORMULA>
C35H64O7

> <MOLECULAR_WEIGHT>
596.89

> <EXACT_MASS>
596.465204401

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.90489525354853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_LOGP>
7.496113493666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.448250508375342

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.878245347960467

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6861967452645708

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
167.49030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338049 (Asitrocinone)
Download
PDB for NP0338049 (Asitrocinone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -10.299  -1.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.299  -3.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.834  -3.684   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.931  -2.436   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.834  -1.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.834   0.349   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.834  -5.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.499  -5.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.166  -5.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.833  -5.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.497  -5.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.164  -5.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.829  -5.228   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.504  -5.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.837  -5.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.173  -5.995   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.506  -5.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.841  -5.995   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.175  -5.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.499   1.116   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.166   0.349   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.833   1.116   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.497   0.349   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.164   1.116   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.829   0.349   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.504   1.116   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.837   0.349   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.173   1.116   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.506   0.349   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.323   2.585   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.867   2.585   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.841   1.116   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.082   0.199   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.330   1.116   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.799   0.632   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.961   3.679   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.961   5.223   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.299   5.995   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.625   5.995   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.833   2.659   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.168   1.116   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.168  -5.995   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5   20   41                                                  
CONECT    7    3    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    6   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   32                                                       
CONECT   30   31   32                                                       
CONECT   31   30   34   36                                                  
CONECT   32   29   30   33                                                  
CONECT   33   32   34                                                       
CONECT   34   31   33   35                                                  
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   22                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

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3D PDB for NP0338049 (Asitrocinone)
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SMILES for NP0338049 (Asitrocinone)
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1
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INCHI for NP0338049 (Asitrocinone)
InChI=1/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3
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SynonymsNot Available
Chemical FormulaC35H64O7
Average Mass596.8900 Da
Monoisotopic Mass596.46520 Da
IUPAC Name5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one
Traditional Name5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1
InChI Identifier
InChI=1/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3
InChI KeyFUIXSBBJEDTCNV-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentAnnonaceous acetogenins  
Alternative Parents
Substituents
  • Annonaceae acetogenin skeleton
    • 

  • Long chain fatty alcohol
    • 

  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP7.5ChemAxon
pKa (Strongest Acidic)13.88ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity167.49 m³·mol⁻¹ChemAxon
Polarizability74.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available