Np mrd loader

Showing NP-Card for 1,2-dioxol-3-one (NP0261495)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-08 03:57:11 UTC
Updated at2022-09-08 03:57:11 UTC
NP-MRD IDNP0261495
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2-dioxol-3-one
DescriptionDioxolone 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. 1,2-dioxol-3-one was first documented in 2009 (PMID: 21583959). Based on a literature review a small amount of articles have been published on dioxolone (PMID: 33547320) (PMID: 20728357).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0261495 (1,2-dioxol-3-one)


  Mrv1652309082205572D          

  6  6  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    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  2  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
  2  6  1  0  0  0  0
M  END
Download

3D MOL for NP0261495 (1,2-dioxol-3-one)

     RDKit          3D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2917    0.1002   -0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -0.1692   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.7160    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -0.0640    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -1.3088   -0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -1.3556   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.8092    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.2723    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  4  8  1  0
  3  7  1  0
M  END
Download

3D SDF for NP0261495 (1,2-dioxol-3-one)


  Mrv1652309082205572D          

  6  6  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    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  2  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
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1OOC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C3H2O3/c4-3-1-2-5-6-3/h1-2H

> <INCHI_KEY>
BXNKCKFDLBMOTA-UHFFFAOYSA-N

> <FORMULA>
C3H2O3

> <MOLECULAR_WEIGHT>
86.046

> <EXACT_MASS>
86.000393924

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.372036138079444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H-1,2-dioxol-3-one

> <JCHEM_LOGP>
0.36990976166666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.678952670288542

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
17.127100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dioxol-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0261495 (1,2-dioxol-3-one)

Download
PDB for NP0261495 (1,2-dioxol-3-one)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

Download
3D PDB for NP0261495 (1,2-dioxol-3-one)
Download
SMILES for NP0261495 (1,2-dioxol-3-one)
O=C1OOC=C1
Download
INCHI for NP0261495 (1,2-dioxol-3-one)
InChI=1S/C3H2O3/c4-3-1-2-5-6-3/h1-2H
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC3H2O3
Average Mass86.0460 Da
Monoisotopic Mass86.00039 Da
IUPAC Name3H-1,2-dioxol-3-one
Traditional Name1,2-dioxol-3-one
CAS Registry NumberNot Available
SMILES
O=C1OOC=C1
InChI Identifier
InChI=1S/C3H2O3/c4-3-1-2-5-6-3/h1-2H
InChI KeyBXNKCKFDLBMOTA-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 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
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • 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
logP0.37ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.13 m³·mol⁻¹ChemAxon
Polarizability6.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14249924  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19940319  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Park S, Jeong SY, Lee TK, Park MW, Lim HY, Sung J, Cho J, Kwak SK, Hong SY, Choi NS: Replacing conventional battery electrolyte additives with dioxolone derivatives for high-energy-density lithium-ion batteries. Nat Commun. 2021 Feb 5;12(1):838. doi: 10.1038/s41467-021-21106-6. [PubMed:33547320  ] 
  2. Park JH, Chang JS, El-Gamal MI, Choi WK, Lee WS, Chung HJ, Kim HI, Cho YJ, Lee BS, Jeon HR, Lee YS, Choi YW, Lee J, Oh CH: Novel amides and esters prodrugs of olmesartan: Synthesis, bioconversion, and pharmacokinetic evaluation. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5895-9. doi: 10.1016/j.bmcl.2010.07.089.  Epub 2010 Jul 25. [PubMed:20728357  ] 
  3. Nizammohideen M, Damodiran M, Subbiahpandi A, Perumal PT: 3-(6-Benz-yloxy-2,2-dimethyl-perhydro-furo[2,3-d][1,3]dioxol-5-yl)-5-(4-bromo-phen-yl)-2-phenyl-perhydro-pyrrolo[3,4-d]isoxazole-4,6-dione. Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 30;65(Pt 5):o1156. doi:  10.1107/S1600536809015104. [PubMed:21583959  ] 
  4. LOTUS database [Link]