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Showing NP-Card for acetophenone ethyleneglycol cyclic acetal (NP0306161)

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Record Information
Version2.0
Created at2022-09-10 22:28:11 UTC
Updated at2022-09-10 22:28:11 UTC
NP-MRD IDNP0306161
Secondary Accession NumbersNone
Natural Product Identification
Common Nameacetophenone ethyleneglycol cyclic acetal
Description2-(1-Phenylethyl)-1,3-dioxolane, also known as 2-phenylpropanal ethylene acetal, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-(1-Phenylethyl)-1,3-dioxolane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. acetophenone ethyleneglycol cyclic acetal is found in Vitis vinifera. Based on a literature review very few articles have been published on 2-(1-phenylethyl)-1,3-dioxolane.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0306161 (acetophenone ethyleneglycol cyclic acetal)


  Mrv1652309112200282D          

 13 14  0  0  0  0            999 V2000
    0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  2  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
  9 13  1  0  0  0  0
M  END
Download

3D MOL for NP0306161 (acetophenone ethyleneglycol cyclic acetal)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.3540   -2.3729   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -1.0042   -0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0117   -0.3493   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    0.0081   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    0.6233   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    0.9082    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    0.5602    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -0.0546    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -0.1985   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    1.0798   -1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    1.6589   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.8453    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.0348    0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -3.1658   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -2.6806   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -2.4771    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -1.1259   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.2081   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    0.8840   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    1.3955    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    0.7913    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -0.3249    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -0.6932   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    1.5660   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    2.7066   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    1.4363    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.1566    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
 13  9  1  0
  8  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  6
  9 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
M  END
Download

3D SDF for NP0306161 (acetophenone ethyleneglycol cyclic acetal)


  Mrv1652309112200282D          

 13 14  0  0  0  0            999 V2000
    0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  2  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
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1OCCO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-9(11-12-7-8-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3

> <INCHI_KEY>
SATZAQAJSHXNSJ-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.857249638104904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-phenylethyl)-1,3-dioxolane

> <JCHEM_LOGP>
2.495683469333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036360506855366

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
50.719000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-phenylethyl)-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0306161 (acetophenone ethyleneglycol cyclic acetal)

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PDB for NP0306161 (acetophenone ethyleneglycol cyclic acetal)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.199  -0.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134  -0.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.468   1.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.134  -2.425   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.111  -3.330   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.364  -4.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.904  -4.795   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.380  -3.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    2   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0306161 (acetophenone ethyleneglycol cyclic acetal)
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SMILES for NP0306161 (acetophenone ethyleneglycol cyclic acetal)
CC(C1OCCO1)C1=CC=CC=C1
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INCHI for NP0306161 (acetophenone ethyleneglycol cyclic acetal)
InChI=1S/C11H14O2/c1-9(11-12-7-8-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
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Synonyms
ValueSource
2-Phenylpropanal ethylene acetalChEBI
Chemical FormulaC11H14O2
Average Mass178.2310 Da
Monoisotopic Mass178.09938 Da
IUPAC Name2-(1-phenylethyl)-1,3-dioxolane
Traditional Name2-(1-phenylethyl)-1,3-dioxolane
CAS Registry NumberNot Available
SMILES
CC(C1OCCO1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O2/c1-9(11-12-7-8-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChI KeySATZAQAJSHXNSJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Vitis viniferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Meta-dioxolane
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP2.5ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.72 m³·mol⁻¹ChemAxon
Polarizability19.86 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 ID88261  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97785  
PDB IDNot Available
ChEBI ID87596  
Good Scents IDrw1049241  
References
General References
  1. LOTUS database [Link]