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Showing NP-Card for (1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane (NP0266837)

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Record Information
Version2.0
Created at2022-09-08 11:25:19 UTC
Updated at2022-09-08 11:25:19 UTC
NP-MRD IDNP0266837
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane
Description (1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane is found in Chrysactinia mexicana.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0266837 ((1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane)


  Mrv1652309082213252D          

 13 14  0  0  0  0            999 V2000
    3.0645    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.9734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2093   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    1.0183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6910    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.3095    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
  2  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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
Download

3D MOL for NP0266837 ((1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane)

     RDKit          3D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.5383    0.4198    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -0.2235    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -0.6118   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -1.4485    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -1.2703    1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -1.4041    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -0.0555   -0.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3857   -0.1690   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    0.5449   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784    0.4926   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    0.8749   -0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0659    1.3771    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    0.9095    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    0.0999    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    0.1541    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    1.5382    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227   -1.1854   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -1.3478   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    0.2486   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -1.8949    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -2.2570   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -1.8794   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -2.1210    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    0.3577   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -1.2171   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    0.3640    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    0.0666   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.6248   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -0.5623   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    1.0925   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    1.7086   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    2.5068    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    1.0989    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    1.7607    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    0.4072    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  6
  7 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
 11  2  1  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  9  7  1  0
  6  7  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 13 34  1  0
 13 35  1  0
 12 32  1  0
 12 33  1  0
 11 31  1  6
 10 29  1  0
 10 30  1  0
  9 27  1  0
  9 28  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
M  END
Download

3D SDF for NP0266837 ((1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane)


  Mrv1652309082213252D          

 13 14  0  0  0  0            999 V2000
    3.0645    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.9734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2093   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    1.0183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6910    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.3095    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
  2  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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC[C@@H](CC1)C(C)(C)COC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-11(2)8-13-9-12(3)6-4-10(11)5-7-12/h10H,4-9H2,1-3H3/t10-,12+

> <INCHI_KEY>
PSMFFFUWSMZAPB-KLPPZKSPSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.307

> <EXACT_MASS>
182.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.231670942790807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane

> <JCHEM_LOGP>
3.1732934430000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.130257873631093

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
54.842299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0266837 ((1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane)

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PDB for NP0266837 ((1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       5.720   2.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.387   1.901   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.988   3.388   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.476   0.812   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.476  -0.728   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.387  -1.817   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.847  -1.817   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.257  -3.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.758  -0.728   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.758   0.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.847   1.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.157   0.662   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.157  -0.578   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   11                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   13                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0266837 ((1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane)
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SMILES for NP0266837 ((1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane)
C[C@@]12CC[C@@H](CC1)C(C)(C)COC2
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INCHI for NP0266837 ((1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane)
InChI=1S/C12H22O/c1-11(2)8-13-9-12(3)6-4-10(11)5-7-12/h10H,4-9H2,1-3H3/t10-,12+
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H22O
Average Mass182.3070 Da
Monoisotopic Mass182.16707 Da
IUPAC Name(1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane
Traditional Name(1s,6s)-1,5,5-trimethyl-3-oxabicyclo[4.2.2]decane
CAS Registry NumberNot Available
SMILES
C[C@@]12CC[C@@H](CC1)C(C)(C)COC2
InChI Identifier
InChI=1S/C12H22O/c1-11(2)8-13-9-12(3)6-4-10(11)5-7-12/h10H,4-9H2,1-3H3/t10-,12+
InChI KeyPSMFFFUWSMZAPB-KLPPZKSPSA-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
Chrysactinia mexicanaLOTUS Database
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
logP3.17ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.84 m³·mol⁻¹ChemAxon
Polarizability22.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]