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Showing NP-Card for 2,4,6-Trimethyl-4-phenyl-1,3-dioxane (NP0337872)

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Record Information
Version2.0
Created at2024-09-11 12:49:45 UTC
Updated at2024-09-11 12:49:46 UTC
NP-MRD IDNP0337872
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4,6-Trimethyl-4-phenyl-1,3-dioxane
Description2,4,6-Trimethyl-4-phenyl-1,3-dioxane belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. 2,4,6-Trimethyl-4-phenyl-1,3-dioxane was first documented in 2022 (PMID: 35341828). Based on a literature review very few articles have been published on 2,4,6-Trimethyl-4-phenyl-1,3-dioxane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337872 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)


  Mrv2104 05262315212D          

 15 16  0  0  0  0            999 V2000
    0.5303    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    4.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    3.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    2.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
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3D MOL for NP0337872 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

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3D SDF for NP0337872 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)

  Mrv2104 05262315212D          

 15 16  0  0  0  0            999 V2000
    0.5303    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    4.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    3.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    2.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(C)(OC(C)O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3

> <INCHI_KEY>
IEZPIUQRQRWIFE-UHFFFAOYNA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.285

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.748243796267946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trimethyl-4-phenyl-1,3-dioxane

> <JCHEM_LOGP>
2.787034428666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.060634754946735

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
59.944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trimethyl-4-phenyl-1,3-dioxane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337872 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)
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PDB for NP0337872 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)
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       0.990   4.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.097   8.159   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.550   3.818   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.033  -0.535   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.700   0.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.367   0.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.700   1.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.367   1.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.517   3.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.527   4.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.570   6.712   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.033   2.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.033   4.085   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.053   6.445   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.560   5.532   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   13                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   10   13                                                       
CONECT   10    1    9   14                                                  
CONECT   11    2   14   15                                                  
CONECT   12    7    8   13                                                  
CONECT   13    3    9   12   15                                             
CONECT   14   10   11                                                       
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0337872 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)
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SMILES for NP0337872 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)
CC1CC(C)(OC(C)O1)C1=CC=CC=C1
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INCHI for NP0337872 (2,4,6-Trimethyl-4-phenyl-1,3-dioxane)
InChI=1/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H18O2
Average Mass206.2850 Da
Monoisotopic Mass206.13068 Da
IUPAC Name2,4,6-trimethyl-4-phenyl-1,3-dioxane
Traditional Name2,4,6-trimethyl-4-phenyl-1,3-dioxane
CAS Registry NumberNot Available
SMILES
CC1CC(C)(OC(C)O1)C1=CC=CC=C1
InChI Identifier
InChI=1/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChI KeyIEZPIUQRQRWIFE-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 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDioxanes  
Sub Class1,3-dioxanes  
Direct Parent1,3-dioxanes  
Alternative Parents
Substituents
  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Meta-dioxane
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP2.79ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.94 m³·mol⁻¹ChemAxon
Polarizability23.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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. Api AM, Belsito D, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Cancellieri MA, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Jones L, Joshi K, Kumar M, Lapczynski A, Lavelle M, Lee I, Liebler DC, Moustakas H, Na M, Penning TM, Ritacco G, Romine J, Sadekar N, Schultz TW, Selechnik D, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y: RIFM fragrance ingredient safety assessment, 2,4,6-trimethyl-4-phenyl-1,3-dioxane, CAS Registry Number 5182-36-5. Food Chem Toxicol. 2022 May;163 Suppl 1:112957. doi: 10.1016/j.fct.2022.112957.  Epub 2022 Mar 24. [PubMed:35341828  ]