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Showing NP-Card for 4-Methyl-2-phenyl-1,3-dioxolane (NP0337598)

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Record Information
Version2.0
Created at2024-09-11 11:33:09 UTC
Updated at2024-09-11 11:33:10 UTC
NP-MRD IDNP0337598
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methyl-2-phenyl-1,3-dioxolane
Description 4-Methyl-2-phenyl-1,3-dioxolane was first documented in 2005 (PMID: 15822150). Based on a literature review very few articles have been published on 4-Methyl-2-phenyl-1,3-dioxolane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337598 (4-Methyl-2-phenyl-1,3-dioxolane)


  Mrv2104 05262314052D          

 12 13  0  0  0  0            999 V2000
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0337598 (4-Methyl-2-phenyl-1,3-dioxolane)

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3D SDF for NP0337598 (4-Methyl-2-phenyl-1,3-dioxolane)

  Mrv2104 05262314052D          

 12 13  0  0  0  0            999 V2000
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

> <INCHI_KEY>
CDIKGISJRLTLRA-UHFFFAOYNA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.059574546187314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-phenyl-1,3-dioxolane

> <JCHEM_LOGP>
2.3729751956666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.071888646540687

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
45.85600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde propyleneglycol acetal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337598 (4-Methyl-2-phenyl-1,3-dioxolane)
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PDB for NP0337598 (4-Methyl-2-phenyl-1,3-dioxolane)
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       5.136   5.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.650  -1.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.182  -1.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.024  -0.426   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.087  -0.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.929   0.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.460   0.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.906   1.905   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.890   3.370   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8   11                                                       
CONECT    8    1    7   12                                                  
CONECT    9    5    6   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11    7   10                                                       
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0337598 (4-Methyl-2-phenyl-1,3-dioxolane)
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SMILES for NP0337598 (4-Methyl-2-phenyl-1,3-dioxolane)
CC1COC(O1)C1=CC=CC=C1
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INCHI for NP0337598 (4-Methyl-2-phenyl-1,3-dioxolane)
InChI=1/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O2
Average Mass164.2040 Da
Monoisotopic Mass164.08373 Da
IUPAC Name4-methyl-2-phenyl-1,3-dioxolane
Traditional Namebenzaldehyde propyleneglycol acetal
CAS Registry NumberNot Available
SMILES
CC1COC(O1)C1=CC=CC=C1
InChI Identifier
InChI=1/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChI KeyCDIKGISJRLTLRA-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
logP2.37ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.86 m³·mol⁻¹ChemAxon
Polarizability18.06 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. Yang SJ, Du XX, He L, Sun JT: Synthesis of acetals and ketals catalyzed by tungstosilicic acid supported on active carbon. J Zhejiang Univ Sci B. 2005 May;6(5):373-7. doi: 10.1631/jzus.2005.B0373. [PubMed:15822150  ]