NP-MRD: Showing NP-Card for 2-acetyl-4,6-dimethoxybenzoic acid methyl ester (NP0034007)

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Record Information

Version

2.0

Created at

2021-06-20 17:51:48 UTC

Updated at

2021-06-30 00:04:07 UTC

NP-MRD ID

NP0034007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-acetyl-4,6-dimethoxybenzoic acid methyl ester

Provided By

JEOL Database JEOL Logo

Description

2-acetyl-4,6-dimethoxybenzoic acid methyl ester is found in Picea glauca. 2-acetyl-4,6-dimethoxybenzoic acid methyl ester was first documented in 2008 (Sumarah, M. W., et al.). Based on a literature review very few articles have been published on methyl 2-acetyl-4,6-dimethoxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119513D          

 31 31  0  0  0  0            999 V2000
    2.4799    2.2055   -2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.1432   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.3727   -2.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    2.3354   -3.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    0.2089   -2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.2751   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    1.4565   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.5707    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.8552   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -2.0400   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -3.0640   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -4.3176   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.0924   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.9609   -3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -1.0963   -4.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -0.0399   -5.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.0981   -4.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    2.3390   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    3.1341   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    1.9358   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.4385    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    0.8663    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    2.5823    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.8559   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -4.2433   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -5.0283   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -4.7043   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.9962   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.6179   -5.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.5411   -5.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.5305   -6.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 14  5  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
  6  9  2  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  9 24  1  0  0  0  0
 13 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END

     RDKit          3D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.4799    2.2055   -2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.1432   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.3727   -2.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    2.3354   -3.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    0.2089   -2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.2751   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    1.4565   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.5707    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.8552   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -2.0400   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -3.0640   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -4.3176   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.0924   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.9609   -3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -1.0963   -4.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -0.0399   -5.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.0981   -4.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    2.3390   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    3.1341   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    1.9358   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.4385    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    0.8663    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    2.5823    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.8559   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -4.2433   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -5.0283   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -4.7043   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.9962   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.6179   -5.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.5411   -5.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.5305   -6.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 14  5  2  0
 11 12  1  0
 10 13  2  0
  5  3  1  0
  5  6  1  0
  3  2  1  0
  6  9  2  0
 14 15  1  0
  9 10  1  0
 15 16  1  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 15 17  2  0
  7  8  1  0
  2  1  1  0
  9 24  1  0
 13 28  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END


  Mrv1652306202119513D          

 31 31  0  0  0  0            999 V2000
    2.4799    2.2055   -2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.1432   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.3727   -2.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    2.3354   -3.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    0.2089   -2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.2751   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    1.4565   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.5707    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.8552   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -2.0400   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -3.0640   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -4.3176   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.0924   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.9609   -3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -1.0963   -4.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -0.0399   -5.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.0981   -4.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    2.3390   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    3.1341   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    1.9358   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.4385    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    0.8663    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    2.5823    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.8559   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -4.2433   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -5.0283   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -4.7043   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.9962   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.6179   -5.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.5411   -5.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.5305   -6.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 14  5  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
  6  9  2  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  9 24  1  0  0  0  0
 13 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC([H])([H])[H])C(C(=O)OC([H])([H])[H])=C(C([H])=C1OC([H])([H])[H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O5/c1-7(13)9-5-8(15-2)6-10(16-3)11(9)12(14)17-4/h5-6H,1-4H3

> <INCHI_KEY>
FTQDQZPPPLNVDC-UHFFFAOYSA-N

> <FORMULA>
C12H14O5

> <MOLECULAR_WEIGHT>
238.239

> <EXACT_MASS>
238.084123551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.225133233457388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-acetyl-4,6-dimethoxybenzoate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.2190277673333325

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.033107712032287

> <JCHEM_PKA_STRONGEST_BASIC>
-4.58303219265761

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
61.41250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-acetyl-4,6-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.4799    2.2055   -2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.1432   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.3727   -2.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    2.3354   -3.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    0.2089   -2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.2751   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    1.4565   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.5707    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.8552   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -2.0400   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -3.0640   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -4.3176   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.0924   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.9609   -3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -1.0963   -4.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -0.0399   -5.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.0981   -4.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    2.3390   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    3.1341   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    1.9358   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.4385    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    0.8663    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    2.5823    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.8559   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -4.2433   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -5.0283   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -4.7043   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.9962   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.6179   -5.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.5411   -5.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.5305   -6.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 14  5  2  0
 11 12  1  0
 10 13  2  0
  5  3  1  0
  5  6  1  0
  3  2  1  0
  6  9  2  0
 14 15  1  0
  9 10  1  0
 15 16  1  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 15 17  2  0
  7  8  1  0
  2  1  1  0
  9 24  1  0
 13 28  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.480   2.205  -2.568  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.558   1.143  -2.323  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.319   1.373  -2.817  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.064   2.335  -3.456  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.514   0.209  -2.497  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.371   0.275  -1.387  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.390   1.456  -0.694  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.300   1.571   0.393  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.123  -0.855  -1.050  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.021  -2.040  -1.791  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.804  -3.064  -1.333  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.683  -4.318  -1.997  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.170  -2.092  -2.893  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.427  -0.961  -3.260  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.444  -1.096  -4.452  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.397  -0.040  -5.523  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.147  -2.098  -4.558  0.00  0.00           O+0
HETATM   18  H   UNK     0       2.631   2.339  -3.644  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.127   3.134  -2.108  0.00  0.00           H+0
HETATM   20  H   UNK     0       3.437   1.936  -2.114  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.334   1.438   0.059  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.047   0.866   1.192  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.208   2.582   0.800  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.796  -0.856  -0.198  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.010  -4.243  -3.039  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.343  -5.028  -1.490  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.661  -4.704  -1.928  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.065  -2.996  -3.487  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.264   0.618  -5.434  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.527   0.541  -5.468  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.412  -0.531  -6.501  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   14    3    6                                                  
CONECT    6    5    9    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   21   22   23                                             
CONECT    9    6   10   24                                                  
CONECT   10   11   13    9                                                  
CONECT   11   10   12                                                       
CONECT   12   11   25   26   27                                             
CONECT   13   10   14   28                                                  
CONECT   14    5   15   13                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   29   30   31                                             
CONECT   17   15                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25   12                                                            
CONECT   26   12                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   16                                                            
CONECT   30   16                                                            
CONECT   31   16                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

RDKit          3D

31 31  0  0  0  0  0  0  0  0999 V2000
    2.4799    2.2055   -2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.1432   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.3727   -2.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    2.3354   -3.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    0.2089   -2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.2751   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    1.4565   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.5707    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.8552   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -2.0400   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -3.0640   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -4.3176   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.0924   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.9609   -3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -1.0963   -4.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -0.0399   -5.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.0981   -4.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    2.3390   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    3.1341   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    1.9358   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.4385    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    0.8663    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    2.5823    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.8559   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -4.2433   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -5.0283   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -4.7043   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.9962   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.6179   -5.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.5411   -5.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.5305   -6.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 14  5  2  0
 11 12  1  0
 10 13  2  0
  5  3  1  0
  5  6  1  0
  3  2  1  0
  6  9  2  0
 14 15  1  0
  9 10  1  0
 15 16  1  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 15 17  2  0
  7  8  1  0
  2  1  1  0
  9 24  1  0
 13 28  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Methyl 2-acetyl-4,6-dimethoxybenzoic acid	Generator
2-Acetyl-4,6-dimethoxybenzoate methyl ester	Generator

Chemical Formula

C₁₂H₁₄O₅

Average Mass

238.2390 Da

Monoisotopic Mass

238.08412 Da

IUPAC Name

methyl 2-acetyl-4,6-dimethoxybenzoate

Traditional Name

methyl 2-acetyl-4,6-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C(OC([H])([H])[H])C(C(=O)OC([H])([H])[H])=C(C([H])=C1OC([H])([H])[H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C12H14O5/c1-7(13)9-5-8(15-2)6-10(16-3)11(9)12(14)17-4/h5-6H,1-4H3

InChI Key

FTQDQZPPPLNVDC-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Picea glauca	JEOL database	Sumarah, M. W., et al, J. Nat. Prod. 71, 1393 (2008)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
Acetophenone
Aryl alkyl ketone
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Benzoyl
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

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	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.39	ALOGPS
logP	1.22	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	15.03	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.41 m³·mol⁻¹	ChemAxon
Polarizability	24.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24686086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44577731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sumarah, M. W., et al. (2008). Sumarah, M. W., et al, J. Nat. Prod. 71, 1393 (2008). J. Nat. Prod..

Showing NP-Card for 2-acetyl-4,6-dimethoxybenzoic acid methyl ester (NP0034007)

MOL for NP0034007 (2-acetyl-4,6-dimethoxybenzoic acid methyl ester)

3D MOL for NP0034007 (2-acetyl-4,6-dimethoxybenzoic acid methyl ester)

3D SDF for NP0034007 (2-acetyl-4,6-dimethoxybenzoic acid methyl ester)

3D-SDF for NP0034007 (2-acetyl-4,6-dimethoxybenzoic acid methyl ester)

PDB for NP0034007 (2-acetyl-4,6-dimethoxybenzoic acid methyl ester)

3D PDB for NP0034007 (2-acetyl-4,6-dimethoxybenzoic acid methyl ester)

SMILES for NP0034007 (2-acetyl-4,6-dimethoxybenzoic acid methyl ester)

INCHI for NP0034007 (2-acetyl-4,6-dimethoxybenzoic acid methyl ester)

Structure for NP0034007 (2-acetyl-4,6-dimethoxybenzoic acid methyl ester)

3D Structure for NP0034007 (2-acetyl-4,6-dimethoxybenzoic acid methyl ester)