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Showing NP-Card for 2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol (NP0325700)

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Record Information
Version2.0
Created at2022-09-12 06:39:49 UTC
Updated at2022-09-12 06:39:49 UTC
NP-MRD IDNP0325700
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
Description3,6-Anhydro-D-galactose - 10% aqueous solution belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively. 2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol is found in Digenea simplex. 3,6-Anhydro-D-galactose - 10% aqueous solution is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0325700 (2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol)


  Mrv1533004191513532D          

 11 12  0  0  0  0            999 V2000
    3.6130    0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -0.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0325700 (2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol)

     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.6350    0.2379    0.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    0.1176    0.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5159    1.0748    0.0277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8951    0.5651   -1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.7957   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -1.1982    0.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4691   -1.3996    0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -0.5361    0.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5371   -0.5993    1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.8838    0.1503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4980    1.6500    1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -0.5798    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    0.2011    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.1097    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -1.1876   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -1.1657   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -2.0353    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -0.9471   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -0.2230    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    1.2875   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    2.5399    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3 10  1  0
 10 11  1  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  3  2  1  0
  7  6  1  0
  1 12  1  0
  2 13  1  1
  6 17  1  6
  5 15  1  0
  5 16  1  0
  3 14  1  6
 10 20  1  6
 11 21  1  0
  8 18  1  6
  9 19  1  0
M  END
Download

3D SDF for NP0325700 (2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol)


  Mrv1533004191513532D          

 11 12  0  0  0  0            999 V2000
    3.6130    0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -0.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2COC1C(O)C(O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2

> <INCHI_KEY>
DCQFFOLNJVGHLW-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.141

> <EXACT_MASS>
162.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.2625817491736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-1.7708356456666667

> <ALOGPS_LOGS>
0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.86520859855521

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.305797741300655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6528927181956377

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
32.4133

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0325700 (2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol)

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PDB for NP0325700 (2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0       6.744   1.188   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.204   1.188   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.536   2.575   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.035   2.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.831   1.958   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.831   0.418   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.035  -0.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.536  -0.200   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.496  -1.404   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.602   1.188   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.062   1.188   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    7    4   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0325700 (2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol)
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SMILES for NP0325700 (2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol)
OC1C2COC1C(O)C(O)O2
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INCHI for NP0325700 (2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol)
InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H10O5
Average Mass162.1410 Da
Monoisotopic Mass162.05282 Da
IUPAC Name2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
Traditional Name2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
CAS Registry NumberNot Available
SMILES
OC1C2COC1C(O)C(O)O2
InChI Identifier
InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2
InChI KeyDCQFFOLNJVGHLW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Digenea simplexLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDioxepanes  
Sub Class1,4-dioxepanes  
Direct Parent1,4-dioxepanes  
Alternative Parents
Substituents
  • 1,4-dioxepane
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Oxolane
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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
logP-2.2ALOGPS
logP-1.8ChemAxon
logS0.95ALOGPS
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.41 m³·mol⁻¹ChemAxon
Polarizability14.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound13037718  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]