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Showing NP-Card for Menthone 1,2-glyceryl ketal (NP0337818)

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Record Information
Version2.0
Created at2024-09-11 12:36:17 UTC
Updated at2024-09-11 12:36:17 UTC
NP-MRD IDNP0337818
Secondary Accession NumbersNone
Natural Product Identification
Common NameMenthone 1,2-glyceryl ketal
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337818 (Menthone 1,2-glyceryl ketal)

      
  Mrv2104 05262315082D          

 16 17  0  0  0  0            999 V2000
10011.183810008.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.898510009.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.528210007.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.770110010.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.945110010.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.532510009.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.945210008.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.770010008.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.182310009.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.667210008.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.451810009.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.451810009.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.667210010.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.177310010.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.759510011.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.002310010.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
  7  3  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
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3D MOL for NP0337818 (Menthone 1,2-glyceryl ketal)

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3D SDF for NP0337818 (Menthone 1,2-glyceryl ketal)
      
  Mrv2104 05262315082D          

 16 17  0  0  0  0            999 V2000
10011.183810008.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.898510009.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.528210007.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.770110010.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.945110010.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.532510009.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.945210008.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.770010008.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.182310009.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.667210008.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.451810009.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.451810009.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.667210010.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.177310010.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.759510011.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.002310010.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
  7  3  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC(C)CC11OCC(CO)O1

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

> <INCHI_KEY>
ZBJCYZPANVLBRK-UHFFFAOYNA-N

> <FORMULA>
C13H24O3

> <MOLECULAR_WEIGHT>
228.332

> <EXACT_MASS>
228.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.584981485155524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[9-methyl-6-(propan-2-yl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol

> <JCHEM_LOGP>
2.6159300283333344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.59646898884238

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9753044642803426

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
62.57410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
menthone glycerin acetal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337818 (Menthone 1,2-glyceryl ketal)
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PDB for NP0337818 (Menthone 1,2-glyceryl ketal)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0    8687.5438682.742   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8688.8778683.514   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8680.7198681.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8683.0378685.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8681.4978685.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8680.7278684.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8681.4988682.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8683.0378682.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8683.8078684.279   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8684.7128683.033   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8686.1778683.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8686.1778685.049   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8684.7128685.524   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8683.7988686.906   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8683.0188688.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8685.3388686.917   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1                                                            
CONECT    3    7                                                            
CONECT    4    5    9   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    3                                                  
CONECT    8    7    9                                                       
CONECT    9   13   10    4    8                                             
CONECT   10    9   11                                                       
CONECT   11   12   10    1                                                  
CONECT   12   11   13                                                       
CONECT   13    9   12                                                       
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0337818 (Menthone 1,2-glyceryl ketal)
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SMILES for NP0337818 (Menthone 1,2-glyceryl ketal)
CC(C)C1CCC(C)CC11OCC(CO)O1
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INCHI for NP0337818 (Menthone 1,2-glyceryl ketal)
InChI=1/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)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 Name[9-methyl-6-(propan-2-yl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
Traditional Namementhone glycerin acetal
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC(C)CC11OCC(CO)O1
InChI Identifier
InChI=1/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3
InChI KeyZBJCYZPANVLBRK-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)14.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.57 m³·mol⁻¹ChemAxon
Polarizability26.58 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available