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Showing NP-Card for (S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol (NP0336256)

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Record Information
Version2.0
Created at2024-09-11 05:25:12 UTC
Updated at2024-09-11 05:25:12 UTC
NP-MRD IDNP0336256
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol
Description Based on a literature review very few articles have been published on (S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336256 ((S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol)


  Mrv2104 05262307572D          

 12 11  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0336256 ((S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol)

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3D SDF for NP0336256 ((S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol)

  Mrv2104 05262307572D          

 12 11  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(C=C)=C/CC(O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+

> <INCHI_KEY>
BTHAWHOTHGQIKC-SOFGYWHQNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.065704534538188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-2,6-dimethylocta-5,7-diene-2,3-diol

> <JCHEM_LOGP>
1.3387276556666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.298480276021582

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80315805652567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0935318152649627

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
51.7991

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-2,6-dimethylocta-5,7-diene-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336256 ((S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol)
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PDB for NP0336256 ((S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol)
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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.954   1.897   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5    1    8                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    2    5    6                                                  
CONECT    9    7   10   11                                                  
CONECT   10    3    4    9   12                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0336256 ((S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol)
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SMILES for NP0336256 ((S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol)
C\C(C=C)=C/CC(O)C(C)(C)O
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INCHI for NP0336256 ((S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol)
InChI=1/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+
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SynonymsNot Available
Chemical FormulaC10H18O2
Average Mass170.2520 Da
Monoisotopic Mass170.13068 Da
IUPAC Name(5E)-2,6-dimethylocta-5,7-diene-2,3-diol
Traditional Name(5E)-2,6-dimethylocta-5,7-diene-2,3-diol
CAS Registry NumberNot Available
SMILES
C\C(C=C)=C/CC(O)C(C)(C)O
InChI Identifier
InChI=1/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+
InChI KeyBTHAWHOTHGQIKC-SOFGYWHQNA-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
logP1.34ChemAxon
pKa (Strongest Acidic)13.8ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.8 m³·mol⁻¹ChemAxon
Polarizability20.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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