NP-MRD: Showing NP-Card for (1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate (NP0303819)

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Record Information

Version

2.0

Created at

2022-09-10 18:29:27 UTC

Updated at

2022-09-10 18:29:27 UTC

NP-MRD ID

NP0303819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate

Description

(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2H-1,3-benzodioxole-5-carboxylate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on (1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2H-1,3-benzodioxole-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220292D          

 29 31  0  0  1  0            999 V2000
    4.8395    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.5230    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
    1.1270   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    0.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   -1.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.0493    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  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.0539   -2.5198   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863   -1.1248   -1.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -0.2933   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.8721   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -0.0817    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -0.5822    1.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0797    0.0553    0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.8693    1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    1.0821    2.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.4714    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.2943    1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    2.8486    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    2.6327   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    1.8071   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    1.2371   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472    1.7374   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    2.2468   -1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    3.0734   -0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -2.0399    1.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3175   -2.5964   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -2.8133    1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -4.2885    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -2.2440    2.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    1.2952    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954    1.8693   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    3.2723   -0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431    1.0697   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005    1.5695   -1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501    1.9150   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -3.0862   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793   -2.8453   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -2.8033   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -1.9232   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -0.2691    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    2.4820    2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    3.4918    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    0.5854   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    2.8424   -2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    1.4049   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -2.1889    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   -2.9187   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -3.5117   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -1.8243   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -4.6643    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -4.7829    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -4.6117    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    1.9734    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    3.7456   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8961    1.3976   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    3.0000   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    1.6159   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 27  3  1  0
 15 10  1  0
 14 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 24 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
  6 34  1  1
 11 35  1  0
 12 36  1  0
 17 38  1  0
 17 39  1  0
 15 37  1  0
 19 40  1  1
 20 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
M  END


  Mrv1652309102220292D          

 29 31  0  0  1  0            999 V2000
    4.8395    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.5230    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
    1.1270   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    0.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   -1.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.0493    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  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1OC)[C@H](OC(=O)C1=CC=C2OCOC2=C1)[C@H](C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-11(12(2)22)19(14-7-15(23)20(26-4)18(9-14)25-3)29-21(24)13-5-6-16-17(8-13)28-10-27-16/h5-9,11,19,23H,10H2,1-4H3/t11-,19-/m1/s1

> <INCHI_KEY>
WHKZKHOWQVYOSG-NSPYISDASA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.399

> <EXACT_MASS>
402.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17464782366092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2H-1,3-benzodioxole-5-carboxylate

> <JCHEM_LOGP>
3.3528964276666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.80291200396931

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.823610986407877

> <JCHEM_PKA_STRONGEST_BASIC>
-4.386831346480165

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
101.94990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2H-1,3-benzodioxole-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       9.034   3.025   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.724   1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   0.357   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.357   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -0.976   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.104  -0.976   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.104  -3.644   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.976  -3.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.516  -3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.286  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.516  -0.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.976  -0.976   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.547   0.168   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.954  -0.458   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.793  -1.990   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.414  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.954  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.724  -0.976   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.724  -3.644   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.644   1.691   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414   3.025   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.644   4.358   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.954   3.025   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.724   4.358   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.954   5.692   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S)-1-(3-Hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2H-1,3-benzodioxole-5-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₂O₈

Average Mass

402.3990 Da

Monoisotopic Mass

402.13147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1OC)[C@H](OC(=O)C1=CC=C2OCOC2=C1)[C@H](C)C(C)=O

InChI Identifier

InChI=1S/C21H22O8/c1-11(12(2)22)19(14-7-15(23)20(26-4)18(9-14)25-3)29-21(24)13-5-6-16-17(8-13)28-10-27-16/h5-9,11,19,23H,10H2,1-4H3/t11-,19-/m1/s1

InChI Key

WHKZKHOWQVYOSG-NSPYISDASA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzyloxycarbonyl
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Ketone
Oxacycle
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Aldehyde
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49870922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate (NP0303819)

MOL for NP0303819 ((1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate)

3D MOL for NP0303819 ((1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate)

3D SDF for NP0303819 ((1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate)

3D-SDF for NP0303819 ((1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate)

PDB for NP0303819 ((1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate)

3D PDB for NP0303819 ((1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate)

SMILES for NP0303819 ((1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate)

INCHI for NP0303819 ((1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate)

Structure for NP0303819 ((1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate)

3D Structure for NP0303819 ((1r,2s)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl 2h-1,3-benzodioxole-5-carboxylate)