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Showing NP-Card for 6-ethenyl-2,2,6-trimethyloxan-3-one (NP0306240)

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Record Information
Version2.0
Created at2022-09-10 22:35:32 UTC
Updated at2022-09-10 22:35:32 UTC
NP-MRD IDNP0306240
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-ethenyl-2,2,6-trimethyloxan-3-one
Description2H-Pyran-3(4H)-one, 6-ethenyldihydro-2,2,6-trimethyl- belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 6-ethenyl-2,2,6-trimethyloxan-3-one is found in Ajania fastigiata. 2H-Pyran-3(4H)-one, 6-ethenyldihydro-2,2,6-trimethyl- is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0306240 (6-ethenyl-2,2,6-trimethyloxan-3-one)


  Mrv1533004241507552D          

 12 12  0  0  0  0            999 V2000
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.9185    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for NP0306240 (6-ethenyl-2,2,6-trimethyloxan-3-one)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.9770   -0.9325    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.3435    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -0.4426    0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1374   -0.5382   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    0.9655    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    1.9178    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    1.2132   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    1.6574   -1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -0.1291    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    0.1638    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.9134   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.8716    0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -1.6125    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    0.1058    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -2.3909    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -0.5998   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -1.4731   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    0.3609   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    0.9930    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.2929    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    2.3219    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    2.7844   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -0.6717    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    0.4674    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    1.0674    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -2.0053   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.5927   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -0.7943   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  1  0
  9 12  1  0
 12  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  3  2  1  1
  2  1  2  3
  7  9  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  2 15  1  0
  1 13  1  0
  1 14  1  0
M  END
Download

3D SDF for NP0306240 (6-ethenyl-2,2,6-trimethyloxan-3-one)


  Mrv1533004241507552D          

 12 12  0  0  0  0            999 V2000
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.9185    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0306240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC(C)(CCC1=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5H,1,6-7H2,2-4H3

> <INCHI_KEY>
ATQPZCOAQSYTPR-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.697595262127955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethenyl-2,2,6-trimethyloxan-3-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.23228492

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.99908534645809

> <JCHEM_PKA_STRONGEST_BASIC>
-4.283716680573978

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.2218

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethenyl-2,2,6-trimethyloxan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0306240 (6-ethenyl-2,2,6-trimethyloxan-3-one)

Download
PDB for NP0306240 (6-ethenyl-2,2,6-trimethyloxan-3-one)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.184   0.267   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.194  -1.447   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.711  -1.715   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   10                                                  
CONECT   10    9                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0306240 (6-ethenyl-2,2,6-trimethyloxan-3-one)
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SMILES for NP0306240 (6-ethenyl-2,2,6-trimethyloxan-3-one)
CC1(C)OC(C)(CCC1=O)C=C
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INCHI for NP0306240 (6-ethenyl-2,2,6-trimethyloxan-3-one)
InChI=1S/C10H16O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5H,1,6-7H2,2-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O2
Average Mass168.2360 Da
Monoisotopic Mass168.11503 Da
IUPAC Name6-ethenyl-2,2,6-trimethyloxan-3-one
Traditional Name6-ethenyl-2,2,6-trimethyloxan-3-one
CAS Registry NumberNot Available
SMILES
CC1(C)OC(C)(CCC1=O)C=C
InChI Identifier
InChI=1S/C10H16O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5H,1,6-7H2,2-4H3
InChI KeyATQPZCOAQSYTPR-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
Ajania fastigiataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxanes  
Sub ClassNot Available
Direct ParentOxanes  
Alternative Parents
Substituents
  • Oxane
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP1.94ALOGPS
logP2.23ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)17ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.22 m³·mol⁻¹ChemAxon
Polarizability18.7 ųChemAxon
Number of Rings1ChemAxon
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 Compound549336  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]