Np mrd loader

Showing NP-Card for 2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde (NP0245751)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-07 06:57:06 UTC
Updated at2022-09-07 06:57:06 UTC
NP-MRD IDNP0245751
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde
Description2-Ethyl-5-hydroxy-2,3-dihydrofuran-2-carbaldehyde belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. 2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde is found in Rehmannia glutinosa. Based on a literature review very few articles have been published on 2-ethyl-5-hydroxy-2,3-dihydrofuran-2-carbaldehyde.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0245751 (2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde)


  Mrv1652309072208572D          

 10 10  0  0  0  0            999 V2000
    0.8649    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    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
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 O   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 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
   -0.3297   -0.8227    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
Download

3D MOL for NP0245751 (2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.9740    1.0079   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    1.0812    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.2335    0.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5845   -0.6456    1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.7738    2.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.3048   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -0.9821   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -0.2376   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.2544   -0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -0.0444    0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.1916   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.0768   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    1.8386    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    1.7953    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    1.4985   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -0.8393    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -2.2805    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -1.3408   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -1.3033   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    1.2416   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  3  4  1  1
  4  5  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
  4 16  1  0
M  END
Download

3D SDF for NP0245751 (2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde)


  Mrv1652309072208572D          

 10 10  0  0  0  0            999 V2000
    0.8649    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    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
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 O   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 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
   -0.3297   -0.8227    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(CC=C(O)O1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O3/c1-2-7(5-8)4-3-6(9)10-7/h3,5,9H,2,4H2,1H3

> <INCHI_KEY>
VTHFTGVDWFXTJD-UHFFFAOYSA-N

> <FORMULA>
C7H10O3

> <MOLECULAR_WEIGHT>
142.154

> <EXACT_MASS>
142.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.05522773325563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-5-hydroxy-2,3-dihydrofuran-2-carbaldehyde

> <JCHEM_LOGP>
1.3070191386666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.006784760979119

> <JCHEM_PKA_STRONGEST_BASIC>
-5.076242861839912

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
46.066900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-5-hydroxy-3H-furan-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0245751 (2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde)

Download
PDB for NP0245751 (2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.614   4.689   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.477   2.904   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6   10                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0245751 (2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde)
Download
SMILES for NP0245751 (2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde)
CCC1(CC=C(O)O1)C=O
Download
INCHI for NP0245751 (2-ethyl-5-hydroxy-3h-furan-2-carbaldehyde)
InChI=1S/C7H10O3/c1-2-7(5-8)4-3-6(9)10-7/h3,5,9H,2,4H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC7H10O3
Average Mass142.1540 Da
Monoisotopic Mass142.06299 Da
IUPAC Name2-ethyl-5-hydroxy-2,3-dihydrofuran-2-carbaldehyde
Traditional Name2-ethyl-5-hydroxy-3H-furan-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
CCC1(CC=C(O)O1)C=O
InChI Identifier
InChI=1S/C7H10O3/c1-2-7(5-8)4-3-6(9)10-7/h3,5,9H,2,4H2,1H3
InChI KeyVTHFTGVDWFXTJD-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 Origin
Species NameSourceReference
Rehmannia glutinosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassNot Available
Direct ParentDihydrofurans  
Alternative Parents
Substituents
  • Dihydrofuran
    • 

  • Ketene acetal or derivatives
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP1.31ChemAxon
pKa (Strongest Acidic)7.01ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.07 m³·mol⁻¹ChemAxon
Polarizability14.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163192479  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]