NP-MRD: Showing NP-Card for 4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol (NP0138730)

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Record Information

Version

2.0

Created at

2022-06-29 18:33:34 UTC

Updated at

2022-06-29 18:33:34 UTC

NP-MRD ID

NP0138730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol

Description

4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol 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. Based on a literature review very few articles have been published on 4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.0976    2.8210    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871    1.4487    0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    0.8449    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.6642    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    1.1536   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.1990   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.8182   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -0.1242   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.8152   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0780   -0.5349   -1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694   -0.3846    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    0.9644    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.0147    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -0.4972    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -1.3209    0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -2.7332    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    3.3466   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450    3.1194    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    3.2517    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    2.7501    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    1.8257   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.8933   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    0.9526   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -1.9223   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -0.2725   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688   -1.0111    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.6488    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983    1.3726   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -2.0908   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -3.1146    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -2.9220   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -3.1981    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 14  2  0
 14 15  1  0
 15 16  1  0
 14 13  1  0
 13  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 13 29  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  6
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
  5 21  1  0
  4 20  1  0
M  END


  Mrv1652306292220332D          

 16 16  0  0  0  0            999 V2000
    0.0000    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C(\C=C\C(O)CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3/b5-3+

> <INCHI_KEY>
LFOKKKFXPSWWMO-HWKANZROSA-N

> <FORMULA>
C12H16O4

> <MOLECULAR_WEIGHT>
224.256

> <EXACT_MASS>
224.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.271385851141623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.8701342486666668

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.655497372507362

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.987025243904753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.954191480474419

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
62.0814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.000   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  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15    4   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆O₄

Average Mass

224.2560 Da

Monoisotopic Mass

224.10486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

164661-12-5

SMILES

COC1=C(OC)C=C(\C=C\C(O)CO)C=C1

InChI Identifier

InChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3/b5-3+

InChI Key

LFOKKKFXPSWWMO-HWKANZROSA-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 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

Substituents

Cinnamyl alcohol
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
Secondary alcohol
1,2-diol
Ether
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
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

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

28425424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71307311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol (NP0138730)

MOL for NP0138730 (4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol)

3D MOL for NP0138730 (4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol)

3D SDF for NP0138730 (4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol)

3D-SDF for NP0138730 (4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol)

PDB for NP0138730 (4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol)

3D PDB for NP0138730 (4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol)

SMILES for NP0138730 (4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol)

INCHI for NP0138730 (4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol)

Structure for NP0138730 (4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol)

3D Structure for NP0138730 (4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol)