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Showing NP-Card for Menthol propylene glycol carbonate (NP0336872)

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Record Information
Version2.0
Created at2024-09-11 08:13:43 UTC
Updated at2024-09-11 08:13:43 UTC
NP-MRD IDNP0336872
Secondary Accession NumbersNone
Natural Product Identification
Common NameMenthol propylene glycol carbonate
Description Menthol propylene glycol carbonate was first documented in 2012 (PMID: 22950604). Based on a literature review very few articles have been published on Menthol propylene glycol carbonate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336872 (Menthol propylene glycol carbonate)


  Mrv2104 05262310452D          

 36 36  0  0  0  0            999 V2000
   -3.0101    2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1506   -1.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -2.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
Download

3D MOL for NP0336872 (Menthol propylene glycol carbonate)

Download
3D SDF for NP0336872 (Menthol propylene glycol carbonate)

  Mrv2104 05262310452D          

 36 36  0  0  0  0            999 V2000
   -3.0101    2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    1.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    1.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    2.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -2.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9932   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -3.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -2.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -2.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -1.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -2.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)COC(=O)OC1CC(C)CCC1C(C)C.CC(C)C1CCC(C)CC1OC(=O)OC(C)CO

> <INCHI_IDENTIFIER>
InChI=1/2C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15;1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-11(4)8-15/h2*9-13,15H,5-8H2,1-4H3

> <INCHI_KEY>
JSEFYOBABBXEJJ-UHFFFAOYNA-N

> <FORMULA>
C28H52O8

> <MOLECULAR_WEIGHT>
516.716

> <EXACT_MASS>
516.366218634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
29.632688751424276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)oxy]propan-2-ol; 2-[({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)oxy]propan-1-ol

> <JCHEM_LOGP>
3.451162705999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.824444173626848

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8755881184556165

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
68.9315

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-({[(2-isopropyl-5-methylcyclohexyl)oxy]carbonyl}oxy)propan-2-ol; 2-({[(2-isopropyl-5-methylcyclohexyl)oxy]carbonyl}oxy)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336872 (Menthol propylene glycol carbonate)
Download
PDB for NP0336872 (Menthol propylene glycol carbonate)
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      -5.619   5.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.619   3.803   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.286   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.955   3.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.955   5.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.286   6.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.286   7.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.286   1.491   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.619   0.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.955   0.720   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.620   3.032   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.284   3.803   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.049   3.032   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.284   5.344   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.385   3.803   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.718   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.054   3.803   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.718   1.491   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.054  -3.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.054  -4.571   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.721  -5.342   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.390  -4.571   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.390  -3.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.721  -2.262   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.721  -0.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.721  -6.883   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.054  -7.653   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.390  -7.653   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.055  -5.342   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.281  -4.571   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.614  -5.342   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.281  -3.030   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.950  -4.571   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.283  -5.342   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.619  -4.571   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.950  -3.030   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20   24                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   19   23   25                                                  
CONECT   25   24                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   33                                                       
CONECT   32   30                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

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3D PDB for NP0336872 (Menthol propylene glycol carbonate)
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SMILES for NP0336872 (Menthol propylene glycol carbonate)
CC(O)COC(=O)OC1CC(C)CCC1C(C)C.CC(C)C1CCC(C)CC1OC(=O)OC(C)CO
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INCHI for NP0336872 (Menthol propylene glycol carbonate)
InChI=1/2C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15;1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-11(4)8-15/h2*9-13,15H,5-8H2,1-4H3
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Synonyms
ValueSource
Menthol propylene glycol carbonic acidGenerator
Chemical FormulaC28H52O8
Average Mass516.7160 Da
Monoisotopic Mass516.36622 Da
IUPAC Name1-[({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)oxy]propan-2-ol; 2-[({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)oxy]propan-1-ol
Traditional Name1-({[(2-isopropyl-5-methylcyclohexyl)oxy]carbonyl}oxy)propan-2-ol; 2-({[(2-isopropyl-5-methylcyclohexyl)oxy]carbonyl}oxy)propan-1-ol
CAS Registry NumberNot Available
SMILES
CC(O)COC(=O)OC1CC(C)CCC1C(C)C.CC(C)C1CCC(C)CC1OC(=O)OC(C)CO
InChI Identifier
InChI=1/2C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15;1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-11(4)8-15/h2*9-13,15H,5-8H2,1-4H3
InChI KeyJSEFYOBABBXEJJ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.45ChemAxon
pKa (Strongest Acidic)14.82ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.93 m³·mol⁻¹ChemAxon
Polarizability29.63 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 References
  1. Kweka EJ, Munga S, Mahande AM, Msangi S, Mazigo HD, Adrias AQ, Matias JR: Protective efficacy of menthol propylene glycol carbonate compared to N, N-diethyl-methylbenzamide against mosquito bites in Northern Tanzania. Parasit Vectors. 2012 Sep 5;5:189. doi: 10.1186/1756-3305-5-189. [PubMed:22950604  ]