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Showing NP-Card for (2-methyl-5-oxofuran-2-yl)methyl acetate (NP0325086)

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Record Information
Version2.0
Created at2022-09-12 05:34:18 UTC
Updated at2022-09-12 05:34:18 UTC
NP-MRD IDNP0325086
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2-methyl-5-oxofuran-2-yl)methyl acetate
Description(2-Methyl-5-oxo-2,5-dihydrofuran-2-yl)methyl acetate belongs to the class of organic compounds known as butenolides. (2-methyl-5-oxofuran-2-yl)methyl acetate is found in Sinularia nanolobata. These are dihydrofurans with a carbonyl group at the C2 carbon atom (2-methyl-5-oxo-2,5-dihydrofuran-2-yl)methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0325086 ((2-methyl-5-oxofuran-2-yl)methyl acetate)


  Mrv1533004251512332D          

 12 12  0  0  0  0            999 V2000
    3.2858    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   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
    1.2352    0.6294    0.0000 O   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
    1.4652   -0.8227    0.0000 O   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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
Download

3D MOL for NP0325086 ((2-methyl-5-oxofuran-2-yl)methyl acetate)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.5796   -0.2867   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -0.5412   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.8442   -1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -0.4546    0.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -0.6446    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    0.2463    0.3844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6640    1.7005    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -0.1884    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.5036   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -0.2987   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -0.5203   -2.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    0.1531   -0.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -1.2573   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    0.3764   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.1395   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -0.5328    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.7083    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    2.1674    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.8563    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    2.2251   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -0.2159    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -0.8680   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  6 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  2  0
  8  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  9 22  1  0
  8 21  1  0
M  END
Download

3D SDF for NP0325086 ((2-methyl-5-oxofuran-2-yl)methyl acetate)


  Mrv1533004251512332D          

 12 12  0  0  0  0            999 V2000
    3.2858    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   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
    1.2352    0.6294    0.0000 O   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
    1.4652   -0.8227    0.0000 O   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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325086

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1(C)OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c1-6(9)11-5-8(2)4-3-7(10)12-8/h3-4H,5H2,1-2H3

> <INCHI_KEY>
SMQKAULSDWQFJM-UHFFFAOYSA-N

> <FORMULA>
C8H10O4

> <MOLECULAR_WEIGHT>
170.164

> <EXACT_MASS>
170.057908802

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.214863817193294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)methyl acetate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.6279827253333328

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.60784413566178

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
40.9996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methyl-5-oxofuran-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0325086 ((2-methyl-5-oxofuran-2-yl)methyl acetate)

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PDB for NP0325086 ((2-methyl-5-oxofuran-2-yl)methyl acetate)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.133   3.729   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.627   4.049   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.151   5.513   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.597   2.904   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.090   3.224   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  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0325086 ((2-methyl-5-oxofuran-2-yl)methyl acetate)
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SMILES for NP0325086 ((2-methyl-5-oxofuran-2-yl)methyl acetate)
CC(=O)OCC1(C)OC(=O)C=C1
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INCHI for NP0325086 ((2-methyl-5-oxofuran-2-yl)methyl acetate)
InChI=1S/C8H10O4/c1-6(9)11-5-8(2)4-3-7(10)12-8/h3-4H,5H2,1-2H3
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View in JSmol
Synonyms
ValueSource
(2-Methyl-5-oxo-2,5-dihydrofuran-2-yl)methyl acetic acidGenerator
Chemical FormulaC8H10O4
Average Mass170.1640 Da
Monoisotopic Mass170.05791 Da
IUPAC Name(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)methyl acetate
Traditional Name(2-methyl-5-oxofuran-2-yl)methyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1(C)OC(=O)C=C1
InChI Identifier
InChI=1S/C8H10O4/c1-6(9)11-5-8(2)4-3-7(10)12-8/h3-4H,5H2,1-2H3
InChI KeySMQKAULSDWQFJM-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
Sinularia nanolobataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentButenolides  
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
    • 

  • 2-furanone
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • 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
logP0.99ALOGPS
logP0.63ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41 m³·mol⁻¹ChemAxon
Polarizability16.21 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21577270  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]