NP-MRD: Showing NP-Card for 3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate (NP0241285)

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Record Information

Version

2.0

Created at

2022-09-07 01:19:55 UTC

Updated at

2022-09-07 01:19:55 UTC

NP-MRD ID

NP0241285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate

Description

3-(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group. 3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate is found in Gentiana pedicellata. 3-(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.6705    2.5132   -2.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    1.8886   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482    1.6462   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.9984    0.8098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9408   -0.1593    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -1.3085    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -1.0417   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -0.5828   -1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.2511   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -2.4002   -0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.7834   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874   -1.6379    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215   -1.3334    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086   -0.1129   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110    0.7489   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645    1.9665   -1.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    0.4137   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    1.2922   -1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365    0.7006    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.0260    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.0981    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    0.4832    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686    1.1714   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.2807   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    1.7846    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.5205    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    0.1891    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -2.1810    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.7078    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -0.3319   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -2.0140   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -2.6092    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4613   -1.9860    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1750    0.1432   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    2.6183   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.2720   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -0.4401    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -0.6375    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.3908   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    1.6100   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 11 17  2  0
 17 18  1  0
 17 15  1  0
 19  4  1  0
 19 24  1  0
 16 35  1  0
 14 34  1  0
 13 33  1  0
 12 32  1  0
  7 30  1  0
  7 31  1  0
  6 28  1  0
  6 29  1  0
  5 26  1  0
  5 27  1  0
  4 25  1  1
 23 40  1  0
 22 39  1  0
 21 38  1  0
 20 37  1  0
 18 36  1  0
M  END


  Mrv1533004241512352D          

 24 26  0  0  0  0            999 V2000
    2.7091   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256   -0.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0326    0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    0.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4451   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2521   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9550   -2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1480   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8930   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=CC(C(=O)OCCCC2OC(=O)C3=CC=CC=C23)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c19-14-8-3-7-13(16(14)20)17(21)23-10-4-9-15-11-5-1-2-6-12(11)18(22)24-15/h1-3,5-8,15,19-20H,4,9-10H2

> <INCHI_KEY>
DAGIZOAZHVXGHS-UHFFFAOYSA-N

> <FORMULA>
C18H16O6

> <MOLECULAR_WEIGHT>
328.32

> <EXACT_MASS>
328.094688235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.58103422082582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
4.013106754666666

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.802001064220285

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.273257483993788

> <JCHEM_PKA_STRONGEST_BASIC>
-4.614823893227521

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
85.89420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-oxo-1H-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       5.057  -2.359   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.391  -1.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.391  -0.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.724   0.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.058  -0.049   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.058  -1.589   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.392  -2.359   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.392  -3.899   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.725  -1.589   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.059  -2.359   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.393  -1.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.726  -2.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.060  -1.589   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.221  -0.057   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.727   0.263   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.354   1.670   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.497  -1.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.004  -1.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.480  -2.856   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.449  -4.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.943  -3.680   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.467  -2.215   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.724  -2.359   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.724  -3.899   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   13   17                                                  
CONECT   23    6    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
3-(3-oxo-1,3-Dihydro-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoic acid	Generator

Chemical Formula

C₁₈H₁₆O₆

Average Mass

328.3200 Da

Monoisotopic Mass

328.09469 Da

IUPAC Name

3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate

Traditional Name

3-(3-oxo-1H-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=CC=CC(C(=O)OCCCC2OC(=O)C3=CC=CC=C23)=C1O

InChI Identifier

InChI=1S/C18H16O6/c19-14-8-3-7-13(16(14)20)17(21)23-10-4-9-15-11-5-1-2-6-12(11)18(22)24-15/h1-3,5-8,15,19-20H,4,9-10H2

InChI Key

DAGIZOAZHVXGHS-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, 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

Species Name	Source	Reference
Gentiana pedicellata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

m-Hydroxybenzoic acid esters

Alternative Parents

Substituents

M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Benzofuranone
Isobenzofuranone
Phthalide
Salicylic acid or derivatives
Isocoumaran
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Vinylogous acid
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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
logP	2.57	ALOGPS
logP	4.01	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.89 m³·mol⁻¹	ChemAxon
Polarizability	33.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate (NP0241285)

MOL for NP0241285 (3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate)

3D MOL for NP0241285 (3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate)

3D SDF for NP0241285 (3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate)

3D-SDF for NP0241285 (3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate)

PDB for NP0241285 (3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate)

3D PDB for NP0241285 (3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate)

SMILES for NP0241285 (3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate)

INCHI for NP0241285 (3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate)

Structure for NP0241285 (3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate)

3D Structure for NP0241285 (3-(3-oxo-1h-2-benzofuran-1-yl)propyl 2,3-dihydroxybenzoate)