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Showing NP-Card for 6-isopropyl-2,3-dimethyl-4h-pyran (NP0243841)

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Record Information
Version2.0
Created at2022-09-07 04:28:48 UTC
Updated at2022-09-07 04:28:48 UTC
NP-MRD IDNP0243841
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-isopropyl-2,3-dimethyl-4h-pyran
Description2,3-Dimethyl-6-(propan-2-yl)-4H-pyran belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. 6-isopropyl-2,3-dimethyl-4h-pyran is found in Artemisia tridentata. 2,3-Dimethyl-6-(propan-2-yl)-4H-pyran is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0243841 (6-isopropyl-2,3-dimethyl-4h-pyran)


  Mrv1533004241510252D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    0.8250    0.0000 C   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
    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
Download

3D MOL for NP0243841 (6-isopropyl-2,3-dimethyl-4h-pyran)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.3084    0.0965   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.1544   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -0.2372    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.7189    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -0.2115    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    0.2234    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    0.2307    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    0.8320   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -1.1775    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    0.6239   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    0.6404   -1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.8162   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    0.9523   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.2956   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -1.4494    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -1.3055    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    0.0650    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    0.8829    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.1689   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    0.8011    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    1.8563   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -1.9334    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -1.2794    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -1.3190    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    0.9621   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.6656   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -0.0031   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  7  6  1  0
  6 10  2  0
 10 11  1  0
 11  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  7 18  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
M  END
Download

3D SDF for NP0243841 (6-isopropyl-2,3-dimethyl-4h-pyran)


  Mrv1533004241510252D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    0.8250    0.0000 C   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
    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CCC(C)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)10-6-5-8(3)9(4)11-10/h6-7H,5H2,1-4H3

> <INCHI_KEY>
SWNKFDXTSKNDOZ-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.608472244867706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-6-(propan-2-yl)-4H-pyran

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
2.274408903

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.202507899992841

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
50.2565

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-2,3-dimethyl-4H-pyran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0243841 (6-isopropyl-2,3-dimethyl-4h-pyran)

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PDB for NP0243841 (6-isopropyl-2,3-dimethyl-4h-pyran)
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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4                                                       
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0243841 (6-isopropyl-2,3-dimethyl-4h-pyran)
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SMILES for NP0243841 (6-isopropyl-2,3-dimethyl-4h-pyran)
CC(C)C1=CCC(C)=C(C)O1
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INCHI for NP0243841 (6-isopropyl-2,3-dimethyl-4h-pyran)
InChI=1S/C10H16O/c1-7(2)10-6-5-8(3)9(4)11-10/h6-7H,5H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC Name2,3-dimethyl-6-(propan-2-yl)-4H-pyran
Traditional Name6-isopropyl-2,3-dimethyl-4H-pyran
CAS Registry NumberNot Available
SMILES
CC(C)C1=CCC(C)=C(C)O1
InChI Identifier
InChI=1S/C10H16O/c1-7(2)10-6-5-8(3)9(4)11-10/h6-7H,5H2,1-4H3
InChI KeySWNKFDXTSKNDOZ-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
Artemisia tridentataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrans  
Sub ClassNot Available
Direct ParentPyrans  
Alternative Parents
Substituents
  • Pyran
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP3.91ALOGPS
logP2.27ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.26 m³·mol⁻¹ChemAxon
Polarizability18.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound12070933  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]