NP-MRD: Showing NP-Card for 5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran (NP0139843)

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Record Information

Version

2.0

Created at

2022-06-29 20:13:14 UTC

Updated at

2022-06-29 20:13:15 UTC

NP-MRD ID

NP0139843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran

Description

173992-05-7 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 173992-05-7.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
    5.2465   -0.4931    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7482    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -1.2944    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -0.4324    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.6599    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.3583    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.4730    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    0.0147   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610    0.0605    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -1.3353    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665    0.3417   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.9649    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    0.4073   -1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.2078   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    0.4371   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    0.1195   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    0.3639   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    0.4557   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865   -0.4669    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225   -1.3129   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.1094    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -0.8641    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -1.3089    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -2.1395    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   -1.4764    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972   -0.0699   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446   -0.1199   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    1.4294   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    1.0292    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    0.8739   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.7533   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  5  4  1  0
  6 14  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
 17 31  1  0
 15 30  1  0
  7 22  1  0
  5 21  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
M  END


  Mrv1652306292222132D          

 17 18  0  0  0  0            999 V2000
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  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
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(O)C=C2OC(=CC2=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O4/c1-7(14)9-4-8-5-12(13(2,3)16)17-11(8)6-10(9)15/h4-6,15-16H,1-3H3

> <INCHI_KEY>
KIMYVHHWVJXJAN-UHFFFAOYSA-N

> <FORMULA>
C13H14O4

> <MOLECULAR_WEIGHT>
234.251

> <EXACT_MASS>
234.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.959084858940834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-1-benzofuran-5-yl]ethan-1-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.8862544630000007

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.542906748770832

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.39609516770489

> <JCHEM_PKA_STRONGEST_BASIC>
-2.927507482185052

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
63.0332

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-1-benzofuran-5-yl]ethanone

> <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       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.860   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.320   4.383   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.320   1.303   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₄O₄

Average Mass

234.2510 Da

Monoisotopic Mass

234.08921 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(O)C=C2OC(=CC2=C1)C(C)(C)O

InChI Identifier

InChI=1S/C13H14O4/c1-7(14)9-4-8-5-12(13(2,3)16)17-11(8)6-10(9)15/h4-6,15-16H,1-3H3

InChI Key

KIMYVHHWVJXJAN-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

Not 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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Acetophenone
Benzofuran
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Furan
Tertiary alcohol
Heteroaromatic compound
Vinylogous acid
Ketone
Oxacycle
Aromatic alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
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

9314154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11139042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran (NP0139843)

MOL for NP0139843 (5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran)

3D MOL for NP0139843 (5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran)

3D SDF for NP0139843 (5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran)

3D-SDF for NP0139843 (5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran)

PDB for NP0139843 (5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran)

3D PDB for NP0139843 (5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran)

SMILES for NP0139843 (5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran)

INCHI for NP0139843 (5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran)

Structure for NP0139843 (5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran)

3D Structure for NP0139843 (5-Acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran)