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Showing NP-Card for 6-Hydroxybenzofuran-2(3H)-one (NP0138401)

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Record Information
Version1.0
Created at2022-05-31 17:57:51 UTC
Updated at2022-05-31 17:57:51 UTC
NP-MRD IDNP0138401
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Hydroxybenzofuran-2(3H)-one
Description6-Hydroxybenzofuran-2(3H)-one belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 6-Hydroxybenzofuran-2(3H)-one.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138401 (6-Hydroxybenzofuran-2(3H)-one)


  Mrv1652305312219572D          

 11 12  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for NP0138401 (6-Hydroxybenzofuran-2(3H)-one)

     RDKit          3D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7921    0.9758   -0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    0.6916   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.5429    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.4461    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -1.3037    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -0.9247    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    0.2703   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    0.5991   -0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    1.1040   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.7383   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    1.4433   -0.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -0.4883    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -1.4642   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.2382    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.5834    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    1.1207    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    2.0481   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  2  0
  9 10  1  0
 10  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 11  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
 11 10  1  0
  8 16  1  0
  9 17  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
M  END
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3D SDF for NP0138401 (6-Hydroxybenzofuran-2(3H)-one)


  Mrv1652305312219572D          

 11 12  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-2,4,9H,3H2

> <INCHI_KEY>
TYKJBKYXUNXYFS-UHFFFAOYSA-N

> <FORMULA>
C8H6O3

> <MOLECULAR_WEIGHT>
150.133

> <EXACT_MASS>
150.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.221763456940616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2,3-dihydro-1-benzofuran-2-one

> <JCHEM_LOGP>
1.1380354723333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.090587434362467

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.98870327116125

> <JCHEM_PKA_STRONGEST_BASIC>
-6.022172797711257

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
37.8352

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3H-1-benzofuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0138401 (6-Hydroxybenzofuran-2(3H)-one)

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PDB for NP0138401 (6-Hydroxybenzofuran-2(3H)-one)
HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    5   11                                                       
CONECT   11   10    2                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0138401 (6-Hydroxybenzofuran-2(3H)-one)
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SMILES for NP0138401 (6-Hydroxybenzofuran-2(3H)-one)
OC1=CC2=C(CC(=O)O2)C=C1
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INCHI for NP0138401 (6-Hydroxybenzofuran-2(3H)-one)
InChI=1S/C8H6O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-2,4,9H,3H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H6O3
Average Mass150.1330 Da
Monoisotopic Mass150.03169 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number2688-49-5
SMILES
OC1=CC2=C(CC(=O)O2)C=C1
InChI Identifier
InChI=1S/C8H6O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-2,4,9H,3H2
InChI KeyTYKJBKYXUNXYFS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzofurans  
Sub ClassNot Available
Direct ParentBenzofurans  
Alternative Parents
Substituents
  • Benzofuran
    • 

  • Coumaran
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9194215  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11019033  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available