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Showing NP-Card for 4-Acetoxy-2-hexyltetrahydrofuran (NP0337136)

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Record Information
Version2.0
Created at2024-09-11 09:27:53 UTC
Updated at2024-09-11 09:27:54 UTC
NP-MRD IDNP0337136
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Acetoxy-2-hexyltetrahydrofuran
Description Based on a literature review very few articles have been published on 4-Acetoxy-2-hexyltetrahydrofuran.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337136 (4-Acetoxy-2-hexyltetrahydrofuran)


  Mrv2104 05262312002D          

 15 15  0  0  0  0            999 V2000
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673   -4.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468   -4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0113   -4.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
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3D MOL for NP0337136 (4-Acetoxy-2-hexyltetrahydrofuran)

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3D SDF for NP0337136 (4-Acetoxy-2-hexyltetrahydrofuran)

  Mrv2104 05262312002D          

 15 15  0  0  0  0            999 V2000
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673   -4.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468   -4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0113   -4.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1CC(CO1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H22O3/c1-3-4-5-6-7-11-8-12(9-14-11)15-10(2)13/h11-12H,3-9H2,1-2H3

> <INCHI_KEY>
IAJCTZJZXRAPDK-UHFFFAOYNA-N

> <FORMULA>
C12H22O3

> <MOLECULAR_WEIGHT>
214.305

> <EXACT_MASS>
214.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.664017148420445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hexyloxolan-3-yl acetate

> <JCHEM_LOGP>
2.5411467786666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.162789107615584

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
58.36970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hexyloxolan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337136 (4-Acetoxy-2-hexyltetrahydrofuran)
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PDB for NP0337136 (4-Acetoxy-2-hexyltetrahydrofuran)
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       4.571  -6.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.979  -7.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.905  -5.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.239  -6.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.906  -6.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.980  -5.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.241  -8.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.447  -7.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.011  -6.798   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.821  -9.290   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.734  -7.812   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.542  -6.637   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8   11   12                                                       
CONECT    9   12   14                                                       
CONECT   10    2   13   15                                                  
CONECT   11    7    8   14                                                  
CONECT   12    8    9   15                                                  
CONECT   13   10                                                            
CONECT   14    9   11                                                       
CONECT   15   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0337136 (4-Acetoxy-2-hexyltetrahydrofuran)
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SMILES for NP0337136 (4-Acetoxy-2-hexyltetrahydrofuran)
CCCCCCC1CC(CO1)OC(C)=O
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INCHI for NP0337136 (4-Acetoxy-2-hexyltetrahydrofuran)
InChI=1/C12H22O3/c1-3-4-5-6-7-11-8-12(9-14-11)15-10(2)13/h11-12H,3-9H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H22O3
Average Mass214.3050 Da
Monoisotopic Mass214.15689 Da
IUPAC Name5-hexyloxolan-3-yl acetate
Traditional Name5-hexyloxolan-3-yl acetate
CAS Registry NumberNot Available
SMILES
CCCCCCC1CC(CO1)OC(C)=O
InChI Identifier
InChI=1/C12H22O3/c1-3-4-5-6-7-11-8-12(9-14-11)15-10(2)13/h11-12H,3-9H2,1-2H3
InChI KeyIAJCTZJZXRAPDK-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
logP2.54ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity58.37 m³·mol⁻¹ChemAxon
Polarizability25.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available