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Showing NP-Card for 4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol (NP0234071)

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Record Information
Version2.0
Created at2022-09-06 15:54:40 UTC
Updated at2022-09-06 15:54:40 UTC
NP-MRD IDNP0234071
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol
Description(S)-2-(3,4-Dihydroxyphenyl)-2-ethoxyethanol belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). 4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol is found in Syringa reticulata. Based on a literature review very few articles have been published on (S)-2-(3,4-Dihydroxyphenyl)-2-ethoxyethanol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0234071 (4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol)


  Mrv1652309062217542D          

 14 14  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
Download

3D MOL for NP0234071 (4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.5566   -1.4654   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -0.7245    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.0131   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    0.6700    0.2613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0265    2.1750    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    2.8763    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    0.1918    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    0.0477   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -0.3905   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -0.6956   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -1.1401   -0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388   -0.5566    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -0.8637    2.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.1160    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -1.5811   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -2.4819   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.9346   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.4715    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132    0.0069    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    0.4886    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    2.4660    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    2.3599   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    3.8341    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    0.2858   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -0.5115   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547   -1.2687   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -1.1821    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -0.0050    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  1
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for NP0234071 (4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol)


  Mrv1652309062217542D          

 14 14  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@H](CO)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-2-14-10(6-11)7-3-4-8(12)9(13)5-7/h3-5,10-13H,2,6H2,1H3/t10-/m1/s1

> <INCHI_KEY>
COLNPBLCBNGSQE-SNVBAGLBSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.54537185485944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol

> <JCHEM_LOGP>
0.9683649216666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.656552831890526

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.209391286633457

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9817756546746086

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
52.298

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0234071 (4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol)

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PDB for NP0234071 (4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0234071 (4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol)
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SMILES for NP0234071 (4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol)
CCO[C@H](CO)C1=CC=C(O)C(O)=C1
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INCHI for NP0234071 (4-[(1s)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol)
InChI=1S/C10H14O4/c1-2-14-10(6-11)7-3-4-8(12)9(13)5-7/h3-5,10-13H,2,6H2,1H3/t10-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O4
Average Mass198.2180 Da
Monoisotopic Mass198.08921 Da
IUPAC Name4-[(1S)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol
Traditional Name4-[(1S)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
CCO[C@H](CO)C1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1S/C10H14O4/c1-2-14-10(6-11)7-3-4-8(12)9(13)5-7/h3-5,10-13H,2,6H2,1H3/t10-/m1/s1
InChI KeyCOLNPBLCBNGSQE-SNVBAGLBSA-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
Syringa reticulataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzylethers  
Direct ParentBenzylethers  
Alternative Parents
Substituents
  • Benzylether
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.97ChemAxon
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.3 m³·mol⁻¹ChemAxon
Polarizability20.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID75232342  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44203472  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]