NP-MRD: Showing NP-Card for 5-Hexyltetrahydro-2-furanoctanoic acid (NP0337049)

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Record Information

Version

2.0

Created at

2024-09-11 09:03:06 UTC

Updated at

2024-09-11 09:03:07 UTC

NP-MRD ID

NP0337049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Hexyltetrahydro-2-furanoctanoic acid

Description

5-Hexyltetrahydro-2-furanoctanoic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on 5-Hexyltetrahydro-2-furanoctanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262311352D          

 21 21  0  0  0  0            999 V2000
   -4.1438   -2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1CCC(CCCCCCCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C18H34O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

> <INCHI_KEY>
AQIVDANQKWQSRX-UHFFFAOYNA-N

> <FORMULA>
C18H34O3

> <MOLECULAR_WEIGHT>
298.467

> <EXACT_MASS>
298.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.8169353478668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(5-hexyloxolan-2-yl)octanoic acid

> <JCHEM_LOGP>
5.533986625999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.61532535218523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.166290146715733

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
86.11449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-(5-hexyloxolan-2-yl)octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      -7.735  -4.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.830  -3.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.298  -3.252   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.393  -2.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.862  -2.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.014  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.852  -2.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.015   0.206   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.682  -2.104   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    4   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   16                                                       
CONECT   12    9   17                                                       
CONECT   13   10   18                                                       
CONECT   14   15   16                                                       
CONECT   15   14   17                                                       
CONECT   16   11   14   21                                                  
CONECT   17   12   15   21                                                  
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
5-Hexyltetrahydro-2-furanoctanoate	Generator

Chemical Formula

C₁₈H₃₄O₃

Average Mass

298.4670 Da

Monoisotopic Mass

298.25079 Da

IUPAC Name

8-(5-hexyloxolan-2-yl)octanoic acid

Traditional Name

8-(5-hexyloxolan-2-yl)octanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC1CCC(CCCCCCCC(O)=O)O1

InChI Identifier

InChI=1/C18H34O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

InChI Key

AQIVDANQKWQSRX-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Medium-chain fatty acid
Heterocyclic fatty acid
Fatty acid
Tetrahydrofuran
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.53	ChemAxon
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	86.11 m³·mol⁻¹	ChemAxon
Polarizability	37.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5-Hexyltetrahydro-2-furanoctanoic acid (NP0337049)

MOL for NP0337049 (5-Hexyltetrahydro-2-furanoctanoic acid)

3D MOL for NP0337049 (5-Hexyltetrahydro-2-furanoctanoic acid)

3D SDF for NP0337049 (5-Hexyltetrahydro-2-furanoctanoic acid)

3D-SDF for NP0337049 (5-Hexyltetrahydro-2-furanoctanoic acid)

PDB for NP0337049 (5-Hexyltetrahydro-2-furanoctanoic acid)

3D PDB for NP0337049 (5-Hexyltetrahydro-2-furanoctanoic acid)

SMILES for NP0337049 (5-Hexyltetrahydro-2-furanoctanoic acid)

INCHI for NP0337049 (5-Hexyltetrahydro-2-furanoctanoic acid)

Structure for NP0337049 (5-Hexyltetrahydro-2-furanoctanoic acid)

3D Structure for NP0337049 (5-Hexyltetrahydro-2-furanoctanoic acid)