Np mrd loader

Showing NP-Card for 1-[4-(hydroxymethyl)oxolan-3-yl]ethanone (NP0329098)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-12 13:09:34 UTC
Updated at2022-09-12 13:09:34 UTC
NP-MRD IDNP0329098
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[4-(hydroxymethyl)oxolan-3-yl]ethanone
Description1-[4-(Hydroxymethyl)oxolan-3-yl]ethan-1-one belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. 1-[4-(hydroxymethyl)oxolan-3-yl]ethanone is found in Sparassis crispa. 1-[4-(Hydroxymethyl)oxolan-3-yl]ethan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0329098 (1-[4-(hydroxymethyl)oxolan-3-yl]ethanone)


  Mrv1533004251512242D          

 10 10  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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 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
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   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
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0329098 (1-[4-(hydroxymethyl)oxolan-3-yl]ethanone)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8308    0.0727    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    0.3559    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    0.8616    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    0.0146   -0.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5067   -1.4931   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -2.0406   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -1.1206    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    0.2112   -0.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4492    1.3476    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    1.2945    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    0.3490   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    0.6943    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.0231    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    0.4852   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -1.9412   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -1.6481   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -1.4763   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -1.0204    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.2988   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    2.3359    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.2466    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    2.1955    0.3309 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  6
  5 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  6
  9 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0329098 (1-[4-(hydroxymethyl)oxolan-3-yl]ethanone)


  Mrv1533004251512242D          

 10 10  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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 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
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   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
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1COCC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O3/c1-5(9)7-4-10-3-6(7)2-8/h6-8H,2-4H2,1H3

> <INCHI_KEY>
LMAUXMRDLALLNC-UHFFFAOYSA-N

> <FORMULA>
C7H12O3

> <MOLECULAR_WEIGHT>
144.17

> <EXACT_MASS>
144.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.786306283296906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(hydroxymethyl)oxolan-3-yl]ethan-1-one

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.7915246656666672

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.901919052205724

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.296455323551172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6371609351626715

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
36.492

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(hydroxymethyl)oxolan-3-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0329098 (1-[4-(hydroxymethyl)oxolan-3-yl]ethanone)

Download
PDB for NP0329098 (1-[4-(hydroxymethyl)oxolan-3-yl]ethanone)
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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0329098 (1-[4-(hydroxymethyl)oxolan-3-yl]ethanone)
Download
SMILES for NP0329098 (1-[4-(hydroxymethyl)oxolan-3-yl]ethanone)
CC(=O)C1COCC1CO
Download
INCHI for NP0329098 (1-[4-(hydroxymethyl)oxolan-3-yl]ethanone)
InChI=1S/C7H12O3/c1-5(9)7-4-10-3-6(7)2-8/h6-8H,2-4H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC7H12O3
Average Mass144.1700 Da
Monoisotopic Mass144.07864 Da
IUPAC Name1-[4-(hydroxymethyl)oxolan-3-yl]ethan-1-one
Traditional Name1-[4-(hydroxymethyl)oxolan-3-yl]ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1COCC1CO
InChI Identifier
InChI=1S/C7H12O3/c1-5(9)7-4-10-3-6(7)2-8/h6-8H,2-4H2,1H3
InChI KeyLMAUXMRDLALLNC-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
Sparassis crispaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrahydrofurans  
Sub ClassNot Available
Direct ParentTetrahydrofurans  
Alternative Parents
Substituents
  • Tetrahydrofuran
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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-0.85ALOGPS
logP-0.79ChemAxon
logS0.32ALOGPS
pKa (Strongest Acidic)15.3ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.49 m³·mol⁻¹ChemAxon
Polarizability14.79 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 Compound130036247  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]