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Showing NP-Card for 3,5-Dimethoxybenzylalcohol (NP0138566)

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Record Information
Version2.0
Created at2022-06-29 17:35:27 UTC
Updated at2022-06-29 17:35:27 UTC
NP-MRD IDNP0138566
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-Dimethoxybenzylalcohol
Description3,5-Dimethoxybenzyl alcohol belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 3,5-Dimethoxybenzylalcohol was first documented in 2003 (PMID: 14660352). Based on a literature review a small amount of articles have been published on 3,5-Dimethoxybenzyl alcohol (PMID: 28144340) (PMID: 20827974).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138566 (3,5-Dimethoxybenzylalcohol)


  Mrv1652306292219352D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0138566 (3,5-Dimethoxybenzylalcohol)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.2608   -3.0633   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -1.7032   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -0.8382   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    0.5238   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    1.3861   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    2.8478   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    3.1462   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    0.8680    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -0.4663    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -0.9959    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.2876    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -1.3284    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -3.5147   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -3.6557   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -3.1941    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    0.8878   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    3.2233   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    3.4251    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    3.8587   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    1.5583    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -0.9120    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.0550    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    0.6774    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -2.3883    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 12  2  0
 12  9  1  0
  9 10  1  0
 10 11  1  0
  9  8  2  0
  8  5  1  0
  5  6  1  0
  6  7  1  0
  5  4  2  0
  4  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
 12 24  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
  8 20  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  4 16  1  0
M  END
Download

3D SDF for NP0138566 (3,5-Dimethoxybenzylalcohol)


  Mrv1652306292219352D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=CC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3

> <INCHI_KEY>
AUDBREYGQOXIFT-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.192

> <EXACT_MASS>
168.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.87622819943954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,5-dimethoxyphenyl)methanol

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.8905535173333333

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.865047673564185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8578281475830245

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
45.80030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dimethoxyphenyl)methanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0138566 (3,5-Dimethoxybenzylalcohol)

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PDB for NP0138566 (3,5-Dimethoxybenzylalcohol)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0138566 (3,5-Dimethoxybenzylalcohol)
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SMILES for NP0138566 (3,5-Dimethoxybenzylalcohol)
COC1=CC(OC)=CC(CO)=C1
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INCHI for NP0138566 (3,5-Dimethoxybenzylalcohol)
InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H12O3
Average Mass168.1920 Da
Monoisotopic Mass168.07864 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number705-76-0
SMILES
COC1=CC(OC)=CC(CO)=C1
InChI Identifier
InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3
InChI KeyAUDBREYGQOXIFT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassMethoxybenzenes  
Direct ParentDimethoxybenzenes  
Alternative Parents
Substituents
  • M-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Benzyl alcohol
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00036577  
Chemspider ID62918  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69718  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Jung Y, Singh DK, Kim I: Symmetry-based approach to oligostilbenoids: Rapid entry to viniferifuran, shoreaphenol, malibatol A, and diptoindonesin G. Beilstein J Org Chem. 2016 Dec 12;12:2689-2693. doi: 10.3762/bjoc.12.266.  eCollection 2016. [PubMed:28144340  ] 
  2. Han YX, Shi LF, Han LG, Tao YP, Mo YJ: [Study on the vibrational spectra of 3,5-dimethoxybenzyl alcohol]. Guang Pu Xue Yu Guang Pu Fen Xi. 2010 Jul;30(7):1802-5. [PubMed:20827974  ] 
  3. Gonzalez T, Terron MC, Zapico EJ, Tellez A, Yague S, Carbajo JM, Gonzalez AE: Use of multiplex reverse transcription-PCR to study the expression of a laccase gene family in a basidiomycetous fungus. Appl Environ Microbiol. 2003 Dec;69(12):7083-90. doi:  10.1128/AEM.69.12.7083-7090.2003. [PubMed:14660352  ]