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Showing NP-Card for Vanillin 3-(L-menthoxy)propane-1,2-diol acetal (NP0338384)

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Record Information
Version2.0
Created at2024-09-11 15:10:53 UTC
Updated at2024-09-11 15:10:53 UTC
NP-MRD IDNP0338384
Secondary Accession NumbersNone
Natural Product Identification
Common NameVanillin 3-(L-menthoxy)propane-1,2-diol acetal
Description Based on a literature review very few articles have been published on Vanillin 3-(L-menthoxy)propane-1,2-diol acetal.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338384 (Vanillin 3-(L-menthoxy)propane-1,2-diol acetal)

 
  Mrv2104 05262317432D          

 26 28  0  0  0  0            999 V2000
   17.0745  -11.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4870  -10.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8195  -11.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8995  -11.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1544  -11.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9390  -10.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1106  -10.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8952   -9.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6097   -8.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8952   -8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6097  -10.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3241   -9.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3241   -8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6097   -7.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6097  -11.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3241  -11.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8952  -11.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2801  -10.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656  -11.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656  -11.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2801  -12.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9945  -11.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9945  -11.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8511  -12.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2801  -13.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9946  -13.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  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
 10  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
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3D MOL for NP0338384 (Vanillin 3-(L-menthoxy)propane-1,2-diol acetal)

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3D SDF for NP0338384 (Vanillin 3-(L-menthoxy)propane-1,2-diol acetal)
 
  Mrv2104 05262317432D          

 26 28  0  0  0  0            999 V2000
   17.0745  -11.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4870  -10.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8195  -11.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8995  -11.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1544  -11.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9390  -10.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1106  -10.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8952   -9.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6097   -8.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8952   -8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6097  -10.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3241   -9.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3241   -8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6097   -7.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6097  -11.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3241  -11.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8952  -11.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2801  -10.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656  -11.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656  -11.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2801  -12.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9945  -11.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9945  -11.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8511  -12.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2801  -13.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9946  -13.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  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
 10  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC(COC2CC(C)CCC2C(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3

> <INCHI_KEY>
ZOGKSXQLOOQXFG-UHFFFAOYNA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.482

> <EXACT_MASS>
364.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73553854111274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-[4-({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}methyl)-1,3-dioxolan-2-yl]phenol

> <JCHEM_LOGP>
4.690805361000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.87762159173573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7850398337270463

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
99.779

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[(2-isopropyl-5-methylcyclohexyl)oxy]methyl}-1,3-dioxolan-2-yl)-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338384 (Vanillin 3-(L-menthoxy)propane-1,2-diol acetal)
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PDB for NP0338384 (Vanillin 3-(L-menthoxy)propane-1,2-diol acetal)
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  O   UNK     0      31.872 -22.165   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.642 -19.795   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      31.396 -20.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.412 -22.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.888 -20.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.353 -20.225   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      35.673 -18.718   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      37.138 -18.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.471 -15.932   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.138 -16.702   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.471 -19.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.805 -18.242   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.805 -16.702   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.471 -14.392   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.471 -20.552   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.805 -21.322   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.138 -21.322   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.523 -19.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.189 -20.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.189 -22.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.523 -23.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.856 -22.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.856 -20.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.855 -23.010   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      28.523 -24.551   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      29.857 -25.321   0.000  0.00  0.00           C+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2   23                                                  
CONECT    4    1    5                                                       
CONECT    5    4    2    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10   11                                                  
CONECT    9   10   13   14                                                  
CONECT   10    8    9                                                       
CONECT   11    8   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14    9                                                            
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   19   23                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18    3                                                  
CONECT   24   20                                                            
CONECT   25   21   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

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3D PDB for NP0338384 (Vanillin 3-(L-menthoxy)propane-1,2-diol acetal)
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SMILES for NP0338384 (Vanillin 3-(L-menthoxy)propane-1,2-diol acetal)
COC1=C(O)C=CC(=C1)C1OCC(COC2CC(C)CCC2C(C)C)O1
Download
INCHI for NP0338384 (Vanillin 3-(L-menthoxy)propane-1,2-diol acetal)
InChI=1/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H32O5
Average Mass364.4820 Da
Monoisotopic Mass364.22497 Da
IUPAC Name2-methoxy-4-[4-({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}methyl)-1,3-dioxolan-2-yl]phenol
Traditional Name4-(4-{[(2-isopropyl-5-methylcyclohexyl)oxy]methyl}-1,3-dioxolan-2-yl)-2-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(=C1)C1OCC(COC2CC(C)CCC2C(C)C)O1
InChI Identifier
InChI=1/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3
InChI KeyZOGKSXQLOOQXFG-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
logP4.69ChemAxon
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity99.78 m³·mol⁻¹ChemAxon
Polarizability41.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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