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Showing NP-Card for 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane (NP0184891)

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Record Information
Version1.0
Created at2022-09-04 00:08:08 UTC
Updated at2022-09-04 00:08:08 UTC
NP-MRD IDNP0184891
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane
Description7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]Octane belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane is found in Dendroctonus frontalis. 7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]Octane is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0184891 (7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane)


  Mrv1533004261511222D          

 11 12  0  0  0  0            999 V2000
   -0.6456    1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.0816    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for NP0184891 (7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.2374    0.7332   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.3826   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.1629   -0.5650 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3080    0.9755   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    0.5815    0.6503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9308    1.5126    1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    0.5652   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -0.8626   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -1.4772   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -1.2708   -0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5311   -0.7383    1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    1.7032   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    0.8939    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    0.5391   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -0.6032    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -1.3101   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -0.1324   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.9988    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    2.3194    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    0.9048    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    1.2367   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    0.8918    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -1.4185    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -0.9128   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -2.5393   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -0.8654   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -2.1796    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  3  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  6
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  1
M  END
Download

3D SDF for NP0184891 (7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane)


  Mrv1533004261511222D          

 11 12  0  0  0  0            999 V2000
   -0.6456    1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.0816    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC2(C)CCCC1O2

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-7-8-5-4-6-9(2,10-7)11-8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
YONXEBYXWVCXIV-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.225

> <EXACT_MASS>
156.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.76059254915137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.1005189346666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.07242609513305

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
42.711800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0184891 (7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane)

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PDB for NP0184891 (7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -1.205   3.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.090   1.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.297   0.922   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.297  -0.618   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.501  -1.578   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.159  -3.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.003  -1.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.671   0.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.003   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.501   1.883   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.934   0.152   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0184891 (7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane)
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SMILES for NP0184891 (7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane)
CCC1OC2(C)CCCC1O2
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INCHI for NP0184891 (7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane)
InChI=1S/C9H16O2/c1-3-7-8-5-4-6-9(2,10-7)11-8/h7-8H,3-6H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H16O2
Average Mass156.2250 Da
Monoisotopic Mass156.11503 Da
IUPAC Name7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane
Traditional Name7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane
CAS Registry NumberNot Available
SMILES
CCC1OC2(C)CCCC1O2
InChI Identifier
InChI=1S/C9H16O2/c1-3-7-8-5-4-6-9(2,10-7)11-8/h7-8H,3-6H2,1-2H3
InChI KeyYONXEBYXWVCXIV-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
Dendroctonus frontalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxepanes  
Sub ClassNot Available
Direct ParentOxepanes  
Alternative Parents
Substituents
  • Ketal
    • 

  • Oxepane
    • 

  • Oxane
    • 

  • Meta-dioxolane
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.1ALOGPS
logP2.1ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.71 m³·mol⁻¹ChemAxon
Polarizability17.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound98954  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]