NP-MRD: Showing NP-Card for Tolualdehyde glyceryl acetal (NP0337376)

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Record Information

Version

2.0

Created at

2024-09-11 10:34:08 UTC

Updated at

2024-09-11 10:34:09 UTC

NP-MRD ID

NP0337376

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tolualdehyde glyceryl acetal

Description

Based on a literature review very few articles have been published on Tolualdehyde glyceryl acetal.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262313062D          

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M  END


  Mrv2104 05262313062D          

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   -5.1574   -2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8871   -3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429   -2.1806    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
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M  END
> <DATABASE_ID>
NP0337376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(C=C1)C1OCC(CO)O1.CC1=CC=C(C=C1)C1OCC(O)CO1.CC1=CC(=CC=C1)C1OCC(CO)O1.CC1=CC(=CC=C1)C1OCC(O)CO1.CC1=CC=CC=C1C1OCC(CO)O1.CC1=CC=CC=C1C1OCC(O)CO1

> <INCHI_IDENTIFIER>
InChI=1/6C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11;1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11;1-8-3-2-4-9(5-8)11-13-6-10(12)7-14-11;1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11;1-8-4-2-3-5-10(8)11-13-6-9(12)7-14-11;1-8-4-2-3-5-10(8)11-13-7-9(6-12)14-11/h4*2-5,10-12H,6-7H2,1H3;2*2-5,9,11-12H,6-7H2,1H3

> <INCHI_KEY>
BMZXTVAOESSPPI-UHFFFAOYNA-N

> <FORMULA>
C66H84O18

> <MOLECULAR_WEIGHT>
1165.38

> <EXACT_MASS>
1164.565765865

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
21.14124249666856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methylphenyl)-1,3-dioxan-5-ol; 2-(3-methylphenyl)-1,3-dioxan-5-ol; 2-(4-methylphenyl)-1,3-dioxan-5-ol; [2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(4-methylphenyl)-1,3-dioxolan-4-yl]methanol

> <JCHEM_LOGP>
1.839486618333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596365892030112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9753495588260286

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
52.4409

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylphenyl)-1,3-dioxan-5-ol; 2-(3-methylphenyl)-1,3-dioxan-5-ol; [2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(4-methylphenyl)-1,3-dioxolan-4-yl]methanol; methylphenyl-1,3-dioxanol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
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HETATM    3  O   UNK     0      -6.860  -0.035   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.456   0.592   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.620   2.122   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.422   0.948   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.120  -0.176   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.120  -1.716   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.780  -2.484   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.451  -1.716   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.451  -0.176   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.780   0.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.118   0.592   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.328   2.194   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.744   1.362   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.744  -0.176   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.077  -0.948   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.407  -0.176   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.407   1.362   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.077   2.122   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.412   2.122   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.741  -0.948   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.741  -2.484   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.074  -3.259   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.404  -2.484   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.404  -0.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.074  -0.176   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.739  -0.176   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.847   9.423   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.847   7.883   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.179   7.113   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.509   7.883   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.509   9.423   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.179  10.191   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.515  10.191   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.844   7.113   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.844   5.572   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.177   4.802   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.506   5.572   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.506   7.113   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.177   7.883   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.177   9.423   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.847  -5.570   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.847  -7.110   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.179  -7.880   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.509  -7.110   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.509  -5.570   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.179  -4.802   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.515  -4.802   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.844  -7.880   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.844  -9.421   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.177 -10.191   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.506  -9.421   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.506  -7.880   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.177  -7.110   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.841 -10.191   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.632   9.993   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.402   8.658   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.373   7.513   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.969   8.139   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.133   9.670   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -9.935   8.496   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.634   7.372   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.634   5.831   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.294   5.064   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.964   5.831   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.964   7.372   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.294   8.139   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.294   9.670   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -10.841   9.741   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -7.324  -3.819   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -8.094  -5.153   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -7.065  -6.299   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -5.661  -5.672   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -5.825  -4.142   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -9.627  -5.315   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -4.326  -6.440   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -4.326  -7.980   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.986  -8.748   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.656  -7.980   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -1.656  -6.440   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.986  -5.672   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -0.321  -8.748   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -10.533  -4.070   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    1    4                                                       
CONECT    6    2   14                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12    7   11                                                       
CONECT   13   11                                                            
CONECT   14    6                                                            
CONECT   15   16   20   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19                                                       
CONECT   21   15                                                            
CONECT   22   18   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   22   26                                                       
CONECT   28   26                                                            
CONECT   29   30   34   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33                                                       
CONECT   35   29                                                            
CONECT   36   32   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   36   40   42                                                  
CONECT   42   41                                                            
CONECT   43   44   48   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   43   47                                                       
CONECT   49   43                                                            
CONECT   50   46   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   50   54                                                       
CONECT   56   53                                                            
CONECT   57   58   61                                                       
CONECT   58   57   59   62                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   57   60                                                       
CONECT   62   58   70                                                       
CONECT   63   60   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   63   67   69                                                  
CONECT   69   68                                                            
CONECT   70   62                                                            
CONECT   71   72   75                                                       
CONECT   72   71   73   76                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   77                                                  
CONECT   75   71   74                                                       
CONECT   76   72   84                                                       
CONECT   77   74   78   82                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81   83                                                  
CONECT   81   80   82                                                       
CONECT   82   77   81                                                       
CONECT   83   80                                                            
CONECT   84   76                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  180    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₆H₈₄O₁₈

Average Mass

1165.3800 Da

Monoisotopic Mass

1164.56577 Da

IUPAC Name

2-(2-methylphenyl)-1,3-dioxan-5-ol; 2-(3-methylphenyl)-1,3-dioxan-5-ol; 2-(4-methylphenyl)-1,3-dioxan-5-ol; [2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(4-methylphenyl)-1,3-dioxolan-4-yl]methanol

Traditional Name

2-(2-methylphenyl)-1,3-dioxan-5-ol; 2-(3-methylphenyl)-1,3-dioxan-5-ol; [2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(4-methylphenyl)-1,3-dioxolan-4-yl]methanol; methylphenyl-1,3-dioxanol

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)C1OCC(CO)O1.CC1=CC=C(C=C1)C1OCC(O)CO1.CC1=CC(=CC=C1)C1OCC(CO)O1.CC1=CC(=CC=C1)C1OCC(O)CO1.CC1=CC=CC=C1C1OCC(CO)O1.CC1=CC=CC=C1C1OCC(O)CO1

InChI Identifier

InChI=1/6C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11;1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11;1-8-3-2-4-9(5-8)11-13-6-10(12)7-14-11;1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11;1-8-4-2-3-5-10(8)11-13-6-9(12)7-14-11;1-8-4-2-3-5-10(8)11-13-7-9(6-12)14-11/h4*2-5,10-12H,6-7H2,1H3;2*2-5,9,11-12H,6-7H2,1H3

InChI Key

BMZXTVAOESSPPI-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	1.84	ChemAxon
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	52.44 m³·mol⁻¹	ChemAxon
Polarizability	21.14 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tolualdehyde glyceryl acetal (NP0337376)

MOL for NP0337376 (Tolualdehyde glyceryl acetal)

3D MOL for NP0337376 (Tolualdehyde glyceryl acetal)

3D SDF for NP0337376 (Tolualdehyde glyceryl acetal)

3D-SDF for NP0337376 (Tolualdehyde glyceryl acetal)

PDB for NP0337376 (Tolualdehyde glyceryl acetal)

3D PDB for NP0337376 (Tolualdehyde glyceryl acetal)

SMILES for NP0337376 (Tolualdehyde glyceryl acetal)

INCHI for NP0337376 (Tolualdehyde glyceryl acetal)

Structure for NP0337376 (Tolualdehyde glyceryl acetal)

3D Structure for NP0337376 (Tolualdehyde glyceryl acetal)