Np mrd loader

Showing NP-Card for (+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane (NP0057238)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 02:43:47 UTC
Updated at2022-04-28 02:43:47 UTC
NP-MRD IDNP0057238
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane
Description (+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane is found in Dendroctonus brevicomis and Dendroctonus frontalis.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0057238 ((+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane)


  Mrv1652304282204432D          

 10 11  0  0  1  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.5144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    1.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 C   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
  1  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  6  0  0  0
M  END
Download

3D MOL for NP0057238 ((+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane)

Download
3D SDF for NP0057238 ((+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane)

  Mrv1652304282204432D          

 10 11  0  0  1  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.5144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    1.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 C   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
  1  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0057238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CO[C@](C)(CCC1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-7-4-3-5-8(2,10-7)9-6-7/h3-6H2,1-2H3/t7-,8-/m0/s1

> <INCHI_KEY>
AZWKCIZRVUVZPX-YUMQZZPRSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.198

> <EXACT_MASS>
142.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
25.082798021078105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.4419981833333329

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.071013844608219

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
38.4072

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0057238 ((+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane)
Download
PDB for NP0057238 ((+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.204  -0.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.705  -0.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.374   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.705   2.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.204   2.500   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.861   4.002   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.637   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.861  -2.462   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    9   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6    1                                                       
CONECT    8    6                                                            
CONECT    9    6    2                                                       
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

Download
3D PDB for NP0057238 ((+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane)
Download
SMILES for NP0057238 ((+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane)
C[C@@]12CO[C@](C)(CCC1)O2
Download
INCHI for NP0057238 ((+)-1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octane)
InChI=1S/C8H14O2/c1-7-4-3-5-8(2,10-7)9-6-7/h3-6H2,1-2H3/t7-,8-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC8H14O2
Average Mass142.1980 Da
Monoisotopic Mass142.09938 Da
IUPAC Name(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
Traditional Name(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
CAS Registry NumberNot Available
SMILES
C[C@@]12CO[C@](C)(CCC1)O2
InChI Identifier
InChI=1S/C8H14O2/c1-7-4-3-5-8(2,10-7)9-6-7/h3-6H2,1-2H3/t7-,8-/m0/s1
InChI KeyAZWKCIZRVUVZPX-YUMQZZPRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dendroctonus brevicomisAnimalia
Dendroctonus frontalisAnimalia
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
logP1.14ALOGPS
logP1.44ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.41 m³·mol⁻¹ChemAxon
Polarizability25.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available