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Showing NP-Card for 3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decan-2-one (NP0333880)

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Record Information
Version2.0
Created at2024-09-09 21:05:18 UTC
Updated at2024-09-09 21:05:18 UTC
NP-MRD IDNP0333880
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decan-2-one
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333880 (3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decan-2-one)


  Mrv2104 05242323372D          

 16 17  0  0  0  0            999 V2000
    0.4445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    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
    1.6820   -0.3020    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
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
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3D MOL for NP0333880 (3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decan-2-one)

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3D SDF for NP0333880 (3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decan-2-one)

  Mrv2104 05242323372D          

 16 17  0  0  0  0            999 V2000
    0.4445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    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
    1.6820   -0.3020    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
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC(C)CC11OC(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C13H22O3/c1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h8-11H,5-7H2,1-4H3

> <INCHI_KEY>
VUWCGGOBVYCOMA-UHFFFAOYNA-N

> <FORMULA>
C13H22O3

> <MOLECULAR_WEIGHT>
226.316

> <EXACT_MASS>
226.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.65453801086919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,9-dimethyl-6-(propan-2-yl)-1,4-dioxaspiro[4.5]decan-2-one

> <JCHEM_LOGP>
3.4858820853333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.431260839143778

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
60.915700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-3,9-dimethyl-1,4-dioxaspiro[4.5]decan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333880 (3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decan-2-one)
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PDB for NP0333880 (3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decan-2-one)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       0.830  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.140  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.450   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.246  -0.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.246   2.445   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    6    9                                                       
CONECT    6    5   11                                                       
CONECT    7    9   13                                                       
CONECT    8    1    2   11                                                  
CONECT    9    3    5    7                                                  
CONECT   10    4   12   15                                                  
CONECT   11    6    8   13                                                  
CONECT   12   10   14   16                                                  
CONECT   13    7   11   15   16                                             
CONECT   14   12                                                            
CONECT   15   10   13                                                       
CONECT   16   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0333880 (3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decan-2-one)
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SMILES for NP0333880 (3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decan-2-one)
CC(C)C1CCC(C)CC11OC(C)C(=O)O1
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INCHI for NP0333880 (3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decan-2-one)
InChI=1/C13H22O3/c1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h8-11H,5-7H2,1-4H3
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SynonymsNot Available
Chemical FormulaC13H22O3
Average Mass226.3160 Da
Monoisotopic Mass226.15689 Da
IUPAC Name3,9-dimethyl-6-(propan-2-yl)-1,4-dioxaspiro[4.5]decan-2-one
Traditional Name6-isopropyl-3,9-dimethyl-1,4-dioxaspiro[4.5]decan-2-one
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC(C)CC11OC(C)C(=O)O1
InChI Identifier
InChI=1/C13H22O3/c1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h8-11H,5-7H2,1-4H3
InChI KeyVUWCGGOBVYCOMA-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
logP3.49ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.92 m³·mol⁻¹ChemAxon
Polarizability25.65 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 ReferencesNot Available