NP-MRD: Showing NP-Card for 4-chloro-3,5-dimethoxybenzyl alcohol (NP0009475)

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Record Information

Version

2.0

Created at

2020-12-09 06:50:50 UTC

Updated at

2021-08-19 23:59:47 UTC

NP-MRD ID

NP0009475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-chloro-3,5-dimethoxybenzyl alcohol

Provided By

NPAtlas

Description

4-Chloro-3,5-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. 4-chloro-3,5-dimethoxybenzyl alcohol is found in Hericium and Hericium erinaceum . Based on a literature review very few articles have been published on 4-Chloro-3,5-dimethoxybenzyl alcohol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106353D          

 24 24  0  0  0  0            999 V2000
   -3.2058   -2.1064   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -2.4009   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.3809   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -0.0862   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076    0.9407   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    2.3340   -0.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1624    3.1866   -0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    0.6698    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.6299    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -0.9037    0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    0.0614    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -1.6331   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -3.2878    0.0328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -3.0027   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -1.4614    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -1.4675   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    0.1418   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    2.5356    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    2.4375   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    3.6110    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.4935    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    0.9723   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    0.3034    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -0.3271   -0.2656 H   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  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12  3  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  4 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C(OC([H])([H])[H])=C(Cl)C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-4,11H,5H2,1-2H3

> <INCHI_KEY>
NEORIYMPRMFPGM-UHFFFAOYSA-N

> <FORMULA>
C9H11ClO3

> <MOLECULAR_WEIGHT>
202.635

> <EXACT_MASS>
202.039671925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.867899756024492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.4945981936666668

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.835578937405089

> <JCHEM_PKA_STRONGEST_BASIC>
-2.870717772779014

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
50.60510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.206  -2.106  -0.176  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.825  -2.401  -0.108  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.890  -1.381  -0.069  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.307  -0.086  -0.096  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.408   0.941  -0.059  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.920   2.334  -0.091  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.162   3.187  -0.044  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.965   0.670   0.009  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.410  -0.630   0.037  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.761  -0.904   0.103  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.766   0.061   0.146  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.471  -1.633  -0.003  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       1.018  -3.288   0.033  0.00  0.00          Cl+0
HETATM   14  H   UNK     0      -3.822  -3.003  -0.276  0.00  0.00           H+0
HETATM   15  H   UNK     0      -3.501  -1.461   0.699  0.00  0.00           H+0
HETATM   16  H   UNK     0      -3.405  -1.468  -1.085  0.00  0.00           H+0
HETATM   17  H   UNK     0      -2.384   0.142  -0.149  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.555   2.536   0.799  0.00  0.00           H+0
HETATM   19  H   UNK     0      -1.522   2.438  -1.027  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.302   3.611   0.832  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.633   1.494   0.036  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.539   0.972  -0.458  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.971   0.303   1.211  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.744  -0.327  -0.266  0.00  0.00           H+0
CONECT    1    2   14   15   16                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7   18   19                                             
CONECT    7    6   20                                                       
CONECT    8    5    9   21                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   22   23   24                                             
CONECT   12    9   13    3                                                  
CONECT   13   12                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    1                                                            
CONECT   17    4                                                            
CONECT   18    6                                                            
CONECT   19    6                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22   11                                                            
CONECT   23   11                                                            
CONECT   24   11                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₉H₁₁ClO₃

Average Mass

202.6350 Da

Monoisotopic Mass

202.03967 Da

IUPAC Name

(4-chloro-3,5-dimethoxyphenyl)methanol

Traditional Name

(4-chloro-3,5-dimethoxyphenyl)methanol

CAS Registry Number

Not Available

SMILES

COC1=CC(CO)=CC(OC)=C1Cl

InChI Identifier

InChI=1S/C9H11ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-4,11H,5H2,1-2H3

InChI Key

NEORIYMPRMFPGM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hericium	NPAtlas	2085129
Hericium erinaceus	Fungi	KNApSAcK
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Species Where Detected

Species Name	Source	Reference
Hericium erinaceum	KNApSAcK Database	22123792

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3392 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.94	ALOGPS
logP	1.49	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.61 m³·mol⁻¹	ChemAxon
Polarizability	19.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon