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

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Record Information

Version

2.0

Created at

2024-09-11 15:10:53 UTC

Updated at

2024-09-11 15:10:53 UTC

NP-MRD ID

NP0338384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

 
  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

 
  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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₅

Average Mass

364.4820 Da

Monoisotopic Mass

364.22497 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

ZOGKSXQLOOQXFG-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.69	ChemAxon
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.78 m³·mol⁻¹	ChemAxon
Polarizability	41.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

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

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

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

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

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

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

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

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

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

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

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