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Showing NP-Card for 4-hydroxyoxetan-2-one (NP0249399)

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Record Information
Version2.0
Created at2022-09-07 11:56:42 UTC
Updated at2022-09-07 11:56:42 UTC
NP-MRD IDNP0249399
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-hydroxyoxetan-2-one
Description4-Hydroxyoxetan-2-one belongs to the class of organic compounds known as beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester). 4-hydroxyoxetan-2-one is found in Synsepalum dulcificum. 4-Hydroxyoxetan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0249399 (4-hydroxyoxetan-2-one)


  Mrv1533004171512082D          

  6  6  0  0  0  0            999 V2000
    0.4125    1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    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
  4  6  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
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3D MOL for NP0249399 (4-hydroxyoxetan-2-one)

     RDKit          3D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -2.2277    1.2078    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    0.5767    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -0.7404    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.1319    0.1145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7500   -0.4733   -0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.8549   -0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -1.4271   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -1.1034    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    0.7393    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    0.2336   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2  6  1  0
  6  4  1  0
  5 10  1  0
  4  9  1  1
  3  7  1  0
  3  8  1  0
M  END
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3D SDF for NP0249399 (4-hydroxyoxetan-2-one)


  Mrv1533004171512082D          

  6  6  0  0  0  0            999 V2000
    0.4125    1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    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
  4  6  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3/c4-2-1-3(5)6-2/h2,4H,1H2

> <INCHI_KEY>
VZNKYYYANZLXLS-UHFFFAOYSA-N

> <FORMULA>
C3H4O3

> <MOLECULAR_WEIGHT>
88.062

> <EXACT_MASS>
88.016043989

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.475404155168642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxyoxetan-2-one

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-0.5033338409999999

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.27575028072695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.990386827210032

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
16.583

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyoxetan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0249399 (4-hydroxyoxetan-2-one)

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PDB for NP0249399 (4-hydroxyoxetan-2-one)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       0.770   3.399   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.770   1.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.770  -1.859   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.319   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    2                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0249399 (4-hydroxyoxetan-2-one)
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SMILES for NP0249399 (4-hydroxyoxetan-2-one)
OC1CC(=O)O1
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INCHI for NP0249399 (4-hydroxyoxetan-2-one)
InChI=1S/C3H4O3/c4-2-1-3(5)6-2/h2,4H,1H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H4O3
Average Mass88.0620 Da
Monoisotopic Mass88.01604 Da
IUPAC Name4-hydroxyoxetan-2-one
Traditional Name4-hydroxyoxetan-2-one
CAS Registry NumberNot Available
SMILES
OC1CC(=O)O1
InChI Identifier
InChI=1S/C3H4O3/c4-2-1-3(5)6-2/h2,4H,1H2
InChI KeyVZNKYYYANZLXLS-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
Synsepalum dulcificumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassLactones  
Sub ClassBeta propiolactones  
Direct ParentBeta propiolactones  
Alternative Parents
Substituents
  • Beta_propiolactone
    • 

  • Oxetane
    • 

  • Hemiacetal
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP-1.2ALOGPS
logP-0.5ChemAxon
logS1.1ALOGPS
pKa (Strongest Acidic)12.28ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.58 m³·mol⁻¹ChemAxon
Polarizability7.48 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 Compound59077943  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]