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Showing NP-Card for 2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol (NP0294064)

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Record Information
Version2.0
Created at2022-09-10 02:25:26 UTC
Updated at2022-09-10 02:25:27 UTC
NP-MRD IDNP0294064
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol
Description2,2,6-Trimethyl-1-oxaspiro[2.5]Oct-4-en-6-ol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol is found in Curcuma comosa. 2,2,6-Trimethyl-1-oxaspiro[2.5]Oct-4-en-6-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0294064 (2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol)


  Mrv1533004161503052D          

 12 13  0  0  0  0            999 V2000
   -0.8125   -0.1433    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
    0.2822   -0.7752    0.0000 C   0  0  0  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
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    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
  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
Download

3D MOL for NP0294064 (2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.8813   -0.6811    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    0.4735    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    1.4619   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.0373    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    0.2158    0.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0671    0.8270   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.7369   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    0.0376   -0.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4304   -0.2193   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    0.7955    0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -1.2607    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -1.1037    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -1.3686    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.2761    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -1.1913    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    2.3807   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    1.7226    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    1.0369   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    1.3156   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.1833   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    0.2106   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    0.2452   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -1.3098   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    0.6591    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -1.8131    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.9329   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.2732    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -1.9097   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5 12  1  0
 12 11  1  0
 11  8  1  0
  8  9  1  0
  8 10  1  1
  8  7  1  0
  7  6  2  0
  5  2  1  0
  6  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
 12 27  1  0
 12 28  1  0
 11 25  1  0
 11 26  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
  7 20  1  0
  6 19  1  0
M  END
Download

3D SDF for NP0294064 (2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol)


  Mrv1533004161503052D          

 12 13  0  0  0  0            999 V2000
   -0.8125   -0.1433    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
    0.2822   -0.7752    0.0000 C   0  0  0  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
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    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
  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC11CCC(C)(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-8(2)10(12-8)6-4-9(3,11)5-7-10/h4,6,11H,5,7H2,1-3H3

> <INCHI_KEY>
JAXMRDDRQITOIU-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.11664626017064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.2169668346666667

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.673057289719335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.941804741476763

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
48.1206

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0294064 (2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol)

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PDB for NP0294064 (2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.517  -0.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.527  -1.447   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.593   1.760   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.593  -0.220   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    2    6   12                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0294064 (2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol)
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SMILES for NP0294064 (2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol)
CC1(C)OC11CCC(C)(O)C=C1
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INCHI for NP0294064 (2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol)
InChI=1S/C10H16O2/c1-8(2)10(12-8)6-4-9(3,11)5-7-10/h4,6,11H,5,7H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O2
Average Mass168.2360 Da
Monoisotopic Mass168.11503 Da
IUPAC Name2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol
Traditional Name2,2,6-trimethyl-1-oxaspiro[2.5]oct-4-en-6-ol
CAS Registry NumberNot Available
SMILES
CC1(C)OC11CCC(C)(O)C=C1
InChI Identifier
InChI=1S/C10H16O2/c1-8(2)10(12-8)6-4-9(3,11)5-7-10/h4,6,11H,5,7H2,1-3H3
InChI KeyJAXMRDDRQITOIU-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
Curcuma comosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentTertiary alcohols  
Alternative Parents
Substituents
  • Tertiary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.44ALOGPS
logP1.22ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)14.67ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.12 m³·mol⁻¹ChemAxon
Polarizability19.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound74390184  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]