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Showing NP-Card for 4-hydroxy-8-methyloxocan-2-one (NP0292218)

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Record Information
Version2.0
Created at2022-09-09 23:38:51 UTC
Updated at2022-09-09 23:38:51 UTC
NP-MRD IDNP0292218
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-hydroxy-8-methyloxocan-2-one
Description4-Hydroxy-8-methyloxocan-2-one belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Based on a literature review very few articles have been published on 4-hydroxy-8-methyloxocan-2-one.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0292218 (4-hydroxy-8-methyloxocan-2-one)


  Mrv1652309102201382D          

 11 11  0  0  0  0            999 V2000
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    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  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
  2 11  1  0  0  0  0
M  END
Download

3D MOL for NP0292218 (4-hydroxy-8-methyloxocan-2-one)

     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.0231    0.5091    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    0.4192   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9937   -0.8419    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.2993   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -1.4359   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.1825    0.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2088    0.1322    1.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    1.0114   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    1.7399   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    2.8040    0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.5116    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    1.1283   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.5183    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.8578    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.2671   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -1.6100    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -0.5481    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -0.6983   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -2.3330   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -1.9665    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -2.1666   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -0.3533   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    1.0595    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    0.7758   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    1.7377   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  6
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  6
  7 23  1  0
  8 24  1  0
  8 25  1  0
M  END
Download

3D SDF for NP0292218 (4-hydroxy-8-methyloxocan-2-one)


  Mrv1652309102201382D          

 11 11  0  0  0  0            999 V2000
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    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  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
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCC(O)CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-6-3-2-4-7(9)5-8(10)11-6/h6-7,9H,2-5H2,1H3

> <INCHI_KEY>
RSPQQWZIZCUGNY-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.197

> <EXACT_MASS>
158.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.765074976128094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-8-methyloxocan-2-one

> <JCHEM_LOGP>
0.6690212583333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.999966461534132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.79881466972497

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
40.0454

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-8-methyloxocan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0292218 (4-hydroxy-8-methyloxocan-2-one)

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PDB for NP0292218 (4-hydroxy-8-methyloxocan-2-one)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.859   4.322   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.859   2.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.282   2.193   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.871   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.282  -0.653   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.859  -1.242   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.859  -2.782   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.436  -0.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.153   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.693   0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.436   2.193   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0292218 (4-hydroxy-8-methyloxocan-2-one)
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SMILES for NP0292218 (4-hydroxy-8-methyloxocan-2-one)
CC1CCCC(O)CC(=O)O1
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INCHI for NP0292218 (4-hydroxy-8-methyloxocan-2-one)
InChI=1S/C8H14O3/c1-6-3-2-4-7(9)5-8(10)11-6/h6-7,9H,2-5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H14O3
Average Mass158.1970 Da
Monoisotopic Mass158.09429 Da
IUPAC Name4-hydroxy-8-methyloxocan-2-one
Traditional Name4-hydroxy-8-methyloxocan-2-one
CAS Registry NumberNot Available
SMILES
CC1CCCC(O)CC(=O)O1
InChI Identifier
InChI=1S/C8H14O3/c1-6-3-2-4-7(9)5-8(10)11-6/h6-7,9H,2-5H2,1H3
InChI KeyRSPQQWZIZCUGNY-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 lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassLactones  
Sub ClassNot Available
Direct ParentLactones  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.67ChemAxon
pKa (Strongest Acidic)15ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.05 m³·mol⁻¹ChemAxon
Polarizability16.77 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 ID61040496  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78385790  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]