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Showing NP-Card for xi-5-Acetyltetrahydro-2(3H)-furanone (NP0336188)

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Record Information
Version2.0
Created at2024-09-11 05:08:03 UTC
Updated at2024-09-11 05:08:03 UTC
NP-MRD IDNP0336188
Secondary Accession NumbersNone
Natural Product Identification
Common Namexi-5-Acetyltetrahydro-2(3H)-furanone
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336188 (xi-5-Acetyltetrahydro-2(3H)-furanone)


  Mrv2104 05262307402D          

  9  9  0  0  0  0            999 V2000
    0.0059   -1.5764    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for NP0336188 (xi-5-Acetyltetrahydro-2(3H)-furanone)

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3D SDF for NP0336188 (xi-5-Acetyltetrahydro-2(3H)-furanone)

  Mrv2104 05262307402D          

  9  9  0  0  0  0            999 V2000
    0.0059   -1.5764    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3

> <INCHI_KEY>
AHLDCEZSQNGEFT-UHFFFAOYNA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.127

> <EXACT_MASS>
128.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.226341582393369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-acetyloxolan-2-one

> <JCHEM_LOGP>
0.1691164243333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785179008410008

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002057089569142

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
29.6891

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-acetyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336188 (xi-5-Acetyltetrahydro-2(3H)-furanone)
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PDB for NP0336188 (xi-5-Acetyltetrahydro-2(3H)-furanone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.011  -2.943   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    1    5    7                                                  
CONECT    5    2    4    9                                                  
CONECT    6    3    8    9                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0336188 (xi-5-Acetyltetrahydro-2(3H)-furanone)
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SMILES for NP0336188 (xi-5-Acetyltetrahydro-2(3H)-furanone)
CC(=O)C1CCC(=O)O1
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INCHI for NP0336188 (xi-5-Acetyltetrahydro-2(3H)-furanone)
InChI=1/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3
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SynonymsNot Available
Chemical FormulaC6H8O3
Average Mass128.1270 Da
Monoisotopic Mass128.04734 Da
IUPAC Name5-acetyloxolan-2-one
Traditional Name5-acetyloxolan-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)C1CCC(=O)O1
InChI Identifier
InChI=1/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3
InChI KeyAHLDCEZSQNGEFT-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.17ChemAxon
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.69 m³·mol⁻¹ChemAxon
Polarizability12.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available