Np mrd loader

Showing NP-Card for 5(6)-Pentyl-1,4-dioxan-2-one (NP0335507)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 01:55:32 UTC
Updated at2024-09-11 01:55:32 UTC
NP-MRD IDNP0335507
Secondary Accession NumbersNone
Natural Product Identification
Common Name5(6)-Pentyl-1,4-dioxan-2-one
Description5(6)-Pentyl-1,4-dioxan-2-one belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. Based on a literature review very few articles have been published on 5(6)-Pentyl-1,4-dioxan-2-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335507 (5(6)-Pentyl-1,4-dioxan-2-one)


  Mrv2104 05262304272D          

 24 24  0  0  0  0            999 V2000
   -5.9097    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -0.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -0.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372    0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6264   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for NP0335507 (5(6)-Pentyl-1,4-dioxan-2-one)

Download
3D SDF for NP0335507 (5(6)-Pentyl-1,4-dioxan-2-one)

  Mrv2104 05262304272D          

 24 24  0  0  0  0            999 V2000
   -5.9097    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -0.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -0.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372    0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6264   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1COC(=O)CO1.CCCCCC1COCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/2C9H16O3/c1-2-3-4-5-8-6-12-9(10)7-11-8;1-2-3-4-5-8-6-11-7-9(10)12-8/h2*8H,2-7H2,1H3

> <INCHI_KEY>
XAHPFDPHEQKYLC-UHFFFAOYNA-N

> <FORMULA>
C18H32O6

> <MOLECULAR_WEIGHT>
344.448

> <EXACT_MASS>
344.21988875

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
19.27848341660052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-pentyl-1,4-dioxan-2-one; 6-pentyl-1,4-dioxan-2-one

> <JCHEM_LOGP>
1.8497052706666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.230629725080501

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
44.642999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-pentyl-1,4-dioxan-2-one; 6-pentyl-1,4-dioxan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335507 (5(6)-Pentyl-1,4-dioxan-2-one)
Download
PDB for NP0335507 (5(6)-Pentyl-1,4-dioxan-2-one)
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     -11.031   0.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.031  -0.659   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.701  -1.429   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.368  -0.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.368   0.882   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.701   1.645   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0     -12.369  -1.429   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.038   1.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.700   0.882   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.370   1.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.033   0.882   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.702   1.645   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.033   0.666   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.033  -0.874   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.363  -1.645   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.693  -0.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.693   0.666   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.363   1.429   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.695  -1.645   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.031  -1.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.363  -0.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.699  -1.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.031  -0.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.369  -1.645   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19   14                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

Download
3D PDB for NP0335507 (5(6)-Pentyl-1,4-dioxan-2-one)
Download
SMILES for NP0335507 (5(6)-Pentyl-1,4-dioxan-2-one)
CCCCCC1COC(=O)CO1.CCCCCC1COCC(=O)O1
Download
INCHI for NP0335507 (5(6)-Pentyl-1,4-dioxan-2-one)
InChI=1/2C9H16O3/c1-2-3-4-5-8-6-12-9(10)7-11-8;1-2-3-4-5-8-6-11-7-9(10)12-8/h2*8H,2-7H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC18H32O6
Average Mass344.4480 Da
Monoisotopic Mass344.21989 Da
IUPAC Name5-pentyl-1,4-dioxan-2-one; 6-pentyl-1,4-dioxan-2-one
Traditional Name5-pentyl-1,4-dioxan-2-one; 6-pentyl-1,4-dioxan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCC1COC(=O)CO1.CCCCCC1COCC(=O)O1
InChI Identifier
InChI=1/2C9H16O3/c1-2-3-4-5-8-6-12-9(10)7-11-8;1-2-3-4-5-8-6-11-7-9(10)12-8/h2*8H,2-7H2,1H3
InChI KeyXAHPFDPHEQKYLC-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDioxanes  
Sub Class1,4-dioxanes  
Direct Parent1,4-dioxanes  
Alternative Parents
Substituents
  • Para-dioxane
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
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
logP1.85ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity44.64 m³·mol⁻¹ChemAxon
Polarizability19.28 ųChemAxon
Number of Rings2ChemAxon
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