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Showing NP-Card for Menthone 1,3-glyceryl ketal (NP0337281)

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Record Information
Version2.0
Created at2024-09-11 10:09:07 UTC
Updated at2024-09-11 10:09:07 UTC
NP-MRD IDNP0337281
Secondary Accession NumbersNone
Natural Product Identification
Common NameMenthone 1,3-glyceryl ketal
Description Based on a literature review very few articles have been published on Menthone 1,3-glyceryl ketal.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337281 (Menthone 1,3-glyceryl ketal)


  Mrv2104 05262312412D          

 16 17  0  0  0  0            999 V2000
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  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  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
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3D MOL for NP0337281 (Menthone 1,3-glyceryl ketal)

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3D SDF for NP0337281 (Menthone 1,3-glyceryl ketal)

  Mrv2104 05262312412D          

 16 17  0  0  0  0            999 V2000
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  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  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC(C)CC11OCC(O)CO1

> <INCHI_IDENTIFIER>
InChI=1/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-7-11(14)8-16-13/h9-12,14H,4-8H2,1-3H3

> <INCHI_KEY>
GECFTYLLVUKXOY-UHFFFAOYNA-N

> <FORMULA>
C13H24O3

> <MOLECULAR_WEIGHT>
228.332

> <EXACT_MASS>
228.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.232478593478636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methyl-7-(propan-2-yl)-1,5-dioxaspiro[5.5]undecan-3-ol

> <JCHEM_LOGP>
2.6159300283333344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.667628733134672

> <JCHEM_PKA_STRONGEST_BASIC>
-3.381579192126894

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
62.574100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-10-methyl-1,5-dioxaspiro[5.5]undecan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337281 (Menthone 1,3-glyceryl ketal)
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PDB for NP0337281 (Menthone 1,3-glyceryl ketal)
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       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.494   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5   10                                                       
CONECT    5    4   12                                                       
CONECT    6   10   13                                                       
CONECT    7   11   15                                                       
CONECT    8   11   16                                                       
CONECT    9    1    2   12                                                  
CONECT   10    3    4    6                                                  
CONECT   11    7    8   14                                                  
CONECT   12    5    9   13                                                  
CONECT   13    6   12   15   16                                             
CONECT   14   11                                                            
CONECT   15    7   13                                                       
CONECT   16    8   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0337281 (Menthone 1,3-glyceryl ketal)
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SMILES for NP0337281 (Menthone 1,3-glyceryl ketal)
CC(C)C1CCC(C)CC11OCC(O)CO1
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INCHI for NP0337281 (Menthone 1,3-glyceryl ketal)
InChI=1/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-7-11(14)8-16-13/h9-12,14H,4-8H2,1-3H3
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SynonymsNot Available
Chemical FormulaC13H24O3
Average Mass228.3320 Da
Monoisotopic Mass228.17254 Da
IUPAC Name10-methyl-7-(propan-2-yl)-1,5-dioxaspiro[5.5]undecan-3-ol
Traditional Name7-isopropyl-10-methyl-1,5-dioxaspiro[5.5]undecan-3-ol
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC(C)CC11OCC(O)CO1
InChI Identifier
InChI=1/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-7-11(14)8-16-13/h9-12,14H,4-8H2,1-3H3
InChI KeyGECFTYLLVUKXOY-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
logP2.62ChemAxon
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.57 m³·mol⁻¹ChemAxon
Polarizability26.23 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