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Showing NP-Card for beta-Kessyl ketone (NP0334871)

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Record Information
Version2.0
Created at2024-09-10 22:52:00 UTC
Updated at2024-09-10 22:52:01 UTC
NP-MRD IDNP0334871
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-Kessyl ketone
Description Based on a literature review very few articles have been published on beta-Kessyl ketone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334871 (beta-Kessyl ketone)


  Mrv2104 05262301242D          

 17 19  0  0  0  0            999 V2000
    0.5287    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -0.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -0.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
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3D MOL for NP0334871 (beta-Kessyl ketone)

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3D SDF for NP0334871 (beta-Kessyl ketone)

  Mrv2104 05262301242D          

 17 19  0  0  0  0            999 V2000
    0.5287    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -0.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -0.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C12CCC(C)(O1)C1C(C2)C(C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1/C15H24O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-11,13H,5-8H2,1-4H3

> <INCHI_KEY>
CSLBUZGPLRECOR-UHFFFAOYNA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.541099524240515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dimethyl-8-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{2,6}]undecan-3-one

> <JCHEM_LOGP>
3.0234526993333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.214603091312702

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
67.2658

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-isopropyl-1,5-dimethyl-11-oxatricyclo[6.2.1.0^{2,6}]undecan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0334871 (beta-Kessyl ketone)
Download
PDB for NP0334871 (beta-Kessyl ketone)
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       0.987   0.460   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.592   0.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.514  -0.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.830  -0.198   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.147  -0.987   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.830   1.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.382   1.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.987   3.225   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.147  -1.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.962  -0.592   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.489   0.855   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.040  -2.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.724  -2.040   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.197  -3.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.645  -2.699   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.514  -0.987   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.197  -0.987   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   16                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    3   12   14   17                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    1   10   15   17                                             
CONECT   17   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

Download
3D PDB for NP0334871 (beta-Kessyl ketone)
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SMILES for NP0334871 (beta-Kessyl ketone)
CC(C)C12CCC(C)(O1)C1C(C2)C(C)CC1=O
Download
INCHI for NP0334871 (beta-Kessyl ketone)
InChI=1/C15H24O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-11,13H,5-8H2,1-4H3
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View in JSmol
Synonyms
ValueSource
b-Kessyl ketoneGenerator
Β-kessyl ketoneGenerator
Chemical FormulaC15H24O2
Average Mass236.3550 Da
Monoisotopic Mass236.17763 Da
IUPAC Name1,5-dimethyl-8-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{2,6}]undecan-3-one
Traditional Name8-isopropyl-1,5-dimethyl-11-oxatricyclo[6.2.1.0^{2,6}]undecan-3-one
CAS Registry NumberNot Available
SMILES
CC(C)C12CCC(C)(O1)C1C(C2)C(C)CC1=O
InChI Identifier
InChI=1/C15H24O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-11,13H,5-8H2,1-4H3
InChI KeyCSLBUZGPLRECOR-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
logP3.02ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.27 m³·mol⁻¹ChemAxon
Polarizability27.54 ųChemAxon
Number of Rings3ChemAxon
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 ReferencesNot Available