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Showing NP-Card for Di-alpha-furfuryl ether (NP0338161)

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Record Information
Version2.0
Created at2024-09-11 14:06:27 UTC
Updated at2024-09-11 14:06:28 UTC
NP-MRD IDNP0338161
Secondary Accession NumbersNone
Natural Product Identification
Common NameDi-alpha-furfuryl ether
DescriptionDi-alpha-furfuryl ether, also known as 2,2'-difurfuryl ether or bis(2-furylmethyl) ether, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Di-alpha-furfuryl ether is an extremely weak basic (essentially neutral) compound (based on its pKa). Di-alpha-furfuryl ether is a coffee and nutty tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338161 (Di-alpha-furfuryl ether)


  Mrv0541 05061307002D          

 13 14  0  0  0  0            999 V2000
   -2.1669    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    3.2537    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
   -1.7544    4.5813    0.0000 C   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
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    4.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for NP0338161 (Di-alpha-furfuryl ether)

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3D SDF for NP0338161 (Di-alpha-furfuryl ether)

  Mrv0541 05061307002D          

 13 14  0  0  0  0            999 V2000
   -2.1669    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    3.2537    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
   -1.7544    4.5813    0.0000 C   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
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    4.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(OCC1=CC=CO1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2

> <INCHI_KEY>
YEQMNLGBLPBBNI-UHFFFAOYSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.658657646289555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(furan-2-ylmethoxy)methyl]furan

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.693988957666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106746257979107

> <JCHEM_POLAR_SURFACE_AREA>
35.510000000000005

> <JCHEM_REFRACTIVITY>
47.0195

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(furan-2-ylmethoxy)methyl]furan

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338161 (Di-alpha-furfuryl ether)
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PDB for NP0338161 (Di-alpha-furfuryl ether)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.045   7.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.014   6.074   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  C   UNK     0      -3.275   8.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.768   8.232   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    1   12                                                       
CONECT    6    2   13                                                       
CONECT    7    9   11                                                       
CONECT    8   10   11                                                       
CONECT    9    3    7   12                                                  
CONECT   10    4    8   13                                                  
CONECT   11    7    8                                                       
CONECT   12    5    9                                                       
CONECT   13    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0338161 (Di-alpha-furfuryl ether)
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SMILES for NP0338161 (Di-alpha-furfuryl ether)
C(OCC1=CC=CO1)C1=CC=CO1
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INCHI for NP0338161 (Di-alpha-furfuryl ether)
InChI=1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
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Synonyms
ValueSource
Di-a-furfuryl etherGenerator
Di-α-furfuryl etherGenerator
2,2'-(Oxybis(methylene))bis-furanHMDB
2,2'-(Oxybis(methylene))bisfuranHMDB
2,2'-(Oxydimethylene)di-furanHMDB
2,2'-(Oxydimethylene)difuranHMDB
2,2'-Difurfuryl etherHMDB
2,2'-[Oxybis(methylene)]bis-furanHMDB
2,2'-[Oxybis(methylene)]bisfuranHMDB
2-[(2-Furylmethoxy)methyl]furanHMDB
Bis(2-furylmethyl) etherHMDB
Difurfuryl etherHMDB
Difurfuryl ether (7ci)HMDB
FEMA 3337HMDB
Furan, 2,2'-(oxydimethylene)di- (6ci,8ci)HMDB
Furfuryl etherHMDB
Chemical FormulaC10H10O3
Average Mass178.1846 Da
Monoisotopic Mass178.06299 Da
IUPAC Name2-[(furan-2-ylmethoxy)methyl]furan
Traditional Name2-[(furan-2-ylmethoxy)methyl]furan
CAS Registry NumberNot Available
SMILES
C(OCC1=CC=CO1)C1=CC=CO1
InChI Identifier
InChI=1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
InChI KeyYEQMNLGBLPBBNI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP2.05ALOGPS
logP1.69ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.51 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.02 m³·mol⁻¹ChemAxon
Polarizability18.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033248  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011267  
KNApSAcK IDNot Available
Chemspider ID231033  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound263034  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available