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Showing NP-Card for Octahydro-6-isopropyl-2(1H)-naphthalenone (NP0337226)

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Record Information
Version2.0
Created at2024-09-11 09:54:39 UTC
Updated at2024-09-11 09:54:39 UTC
NP-MRD IDNP0337226
Secondary Accession NumbersNone
Natural Product Identification
Common NameOctahydro-6-isopropyl-2(1H)-naphthalenone
DescriptionOctahydro-6-isopropyl-2(1H)-naphthalenone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on Octahydro-6-isopropyl-2(1H)-naphthalenone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337226 (Octahydro-6-isopropyl-2(1H)-naphthalenone)


  Mrv2104 05262312262D          

 14 15  0  0  0  0            999 V2000
   -2.1434    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.1434    1.2375    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
    1.4289    2.4750    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
   -0.7145    1.2375    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
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3D MOL for NP0337226 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

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3D SDF for NP0337226 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

  Mrv2104 05262312262D          

 14 15  0  0  0  0            999 V2000
   -2.1434    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.1434    1.2375    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
    1.4289    2.4750    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
   -0.7145    1.2375    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC2CC(=O)CCC2C1

> <INCHI_IDENTIFIER>
InChI=1/C13H22O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-12H,3-8H2,1-2H3

> <INCHI_KEY>
HEKJOMVJRYMUDB-UHFFFAOYNA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.318

> <EXACT_MASS>
194.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.07923757903656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(propan-2-yl)-decahydronaphthalen-2-one

> <JCHEM_LOGP>
3.5062507423333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3524414457597045

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
58.442600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl octahydonaphthalenone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337226 (Octahydro-6-isopropyl-2(1H)-naphthalenone)
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PDB for NP0337226 (Octahydro-6-isopropyl-2(1H)-naphthalenone)
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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9    1    2   10                                                  
CONECT   10    3    7    9                                                  
CONECT   11    5    7   12                                                  
CONECT   12    4    8   11                                                  
CONECT   13    6    8   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0337226 (Octahydro-6-isopropyl-2(1H)-naphthalenone)
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SMILES for NP0337226 (Octahydro-6-isopropyl-2(1H)-naphthalenone)
CC(C)C1CCC2CC(=O)CCC2C1
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INCHI for NP0337226 (Octahydro-6-isopropyl-2(1H)-naphthalenone)
InChI=1/C13H22O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-12H,3-8H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H22O
Average Mass194.3180 Da
Monoisotopic Mass194.16707 Da
IUPAC Name6-(propan-2-yl)-decahydronaphthalen-2-one
Traditional Nameisopropyl octahydonaphthalenone
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC2CC(=O)CCC2C1
InChI Identifier
InChI=1/C13H22O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-12H,3-8H2,1-2H3
InChI KeyHEKJOMVJRYMUDB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclic ketones  
Alternative Parents
Substituents
  • Cyclic ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP3.51ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.44 m³·mol⁻¹ChemAxon
Polarizability24.08 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