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Showing NP-Card for 2-Hexyl-1,3-dioxan-5-ol (NP0336938)

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Record Information
Version2.0
Created at2024-09-11 08:31:02 UTC
Updated at2024-09-11 08:31:02 UTC
NP-MRD IDNP0336938
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hexyl-1,3-dioxan-5-ol
Description2-Hexyl-1,3-dioxan-5-ol belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. 2-Hexyl-1,3-dioxan-5-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336938 (2-Hexyl-1,3-dioxan-5-ol)


  Mrv0541 05061311182D          

 13 13  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for NP0336938 (2-Hexyl-1,3-dioxan-5-ol)

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3D SDF for NP0336938 (2-Hexyl-1,3-dioxan-5-ol)

  Mrv0541 05061311182D          

 13 13  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1OCC(O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3

> <INCHI_KEY>
ZIWLHBBLQRQFSA-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.264

> <EXACT_MASS>
188.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.184152070331727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexyl-1,3-dioxan-5-ol

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
2.0304956553333335

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668776692561963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3810770746733976

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
50.57410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexyl-1,3-dioxan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336938 (2-Hexyl-1,3-dioxan-5-ol)
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PDB for NP0336938 (2-Hexyl-1,3-dioxan-5-ol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    9   12                                                       
CONECT    8    9   13                                                       
CONECT    9    7    8   11                                                  
CONECT   10    6   12   13                                                  
CONECT   11    9                                                            
CONECT   12    7   10                                                       
CONECT   13    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0336938 (2-Hexyl-1,3-dioxan-5-ol)
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SMILES for NP0336938 (2-Hexyl-1,3-dioxan-5-ol)
CCCCCCC1OCC(O)CO1
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INCHI for NP0336938 (2-Hexyl-1,3-dioxan-5-ol)
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3
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Synonyms
ValueSource
2-Hexyl-cis-1,3-dioxan-5-olHMDB
2-Hexyl-m-dioxan-5-olHMDB
2-Hexyl-trans-1,3-dioxan-5-olHMDB
cis2-Hexyl-1,3-dioxan-5-olHMDB
Heptanal 1,3-glyceryl acetalHMDB
trans-2-Hexyl-1,3-dioxan-5-olHMDB
Chemical FormulaC10H20O3
Average Mass188.2640 Da
Monoisotopic Mass188.14124 Da
IUPAC Name2-hexyl-1,3-dioxan-5-ol
Traditional Name2-hexyl-1,3-dioxan-5-ol
CAS Registry NumberNot Available
SMILES
CCCCCCC1OCC(O)CO1
InChI Identifier
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3
InChI KeyZIWLHBBLQRQFSA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDioxanes  
Sub Class1,3-dioxanes  
Direct Parent1,3-dioxanes  
Alternative Parents
Substituents
  • Meta-dioxane
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP1.48ALOGPS
logP2.03ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.57 m³·mol⁻¹ChemAxon
Polarizability22.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039668  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019297  
KNApSAcK IDNot Available
Chemspider ID66956  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74361  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available