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Showing NP-Card for 3-Methoxyfuran (NP0138365)

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Record Information
Version1.0
Created at2022-05-31 17:56:35 UTC
Updated at2022-05-31 17:56:35 UTC
NP-MRD IDNP0138365
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methoxyfuran
Description3-Methoxyfuran belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. It was first documented in 2010 (PMID: 20666545). Based on a literature review very few articles have been published on 3-Methoxyfuran.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138365 (3-Methoxyfuran)


  Mrv1652305312219562D          

  7  7  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
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3D MOL for NP0138365 (3-Methoxyfuran)

     RDKit          3D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.2020   -0.2320    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    0.7032   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.4540   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.7007    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757   -0.4668    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.7798   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.3736   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.1378   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.2881    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.0961    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -1.6395    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -1.1605    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    2.4109   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  7 13  1  0
  5 12  1  0
  4 11  1  0
M  END
Download

3D SDF for NP0138365 (3-Methoxyfuran)


  Mrv1652305312219562D          

  7  7  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O2/c1-6-5-2-3-7-4-5/h2-4H,1H3

> <INCHI_KEY>
VMMAQHURVWNQOM-UHFFFAOYSA-N

> <FORMULA>
C5H6O2

> <MOLECULAR_WEIGHT>
98.101

> <EXACT_MASS>
98.036779433

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.579470819909734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxyfuran

> <JCHEM_LOGP>
0.9558200706666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7882218604578295

> <JCHEM_POLAR_SURFACE_AREA>
22.37

> <JCHEM_REFRACTIVITY>
25.0346

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxyfuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0138365 (3-Methoxyfuran)

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PDB for NP0138365 (3-Methoxyfuran)
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  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0138365 (3-Methoxyfuran)
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SMILES for NP0138365 (3-Methoxyfuran)
COC1=COC=C1
Download
INCHI for NP0138365 (3-Methoxyfuran)
InChI=1S/C5H6O2/c1-6-5-2-3-7-4-5/h2-4H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H6O2
Average Mass98.1010 Da
Monoisotopic Mass98.03678 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number3420-57-3
SMILES
COC1=COC=C1
InChI Identifier
InChI=1S/C5H6O2/c1-6-5-2-3-7-4-5/h2-4H,1H3
InChI KeyVMMAQHURVWNQOM-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 alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentAlkyl aryl ethers  
Alternative Parents
Substituents
  • Alkyl aryl ether
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 ID10384870  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12711598  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hudzik JM, Bozzelli JW: Structure and thermochemical properties of 2-methoxyfuran, 3-methoxyfuran, and their carbon-centered radicals using computational chemistry. J Phys Chem A. 2010 Aug 5;114(30):7984-95. doi: 10.1021/jp102996d. [PubMed:20666545  ]