Np mrd loader

Showing NP-Card for 6-ethenyl-2,2,6-trimethyloxan-3-ol (NP0263274)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-08 06:24:32 UTC
Updated at2022-09-08 06:24:33 UTC
NP-MRD IDNP0263274
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-ethenyl-2,2,6-trimethyloxan-3-ol
DescriptionCnidiol C belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Cnidiol C is an extremely weak basic (essentially neutral) compound (based on its pKa). Cnidiol C is a floral and flower tasting compound. Outside of the human body, Cnidiol C has been detected, but not quantified in, citrus. 6-ethenyl-2,2,6-trimethyloxan-3-ol is found in Tanacetum vulgare. This could make cnidiol C a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0263274 (6-ethenyl-2,2,6-trimethyloxan-3-ol)


  Mrv0541 02241218192D          

 12 12  0  0  0  0            999 V2000
   14.8795   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8795   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4547   -0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295   -0.9451    0.0000 C   0  0  0  0  0  0  0  0  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
  3  7  1  0  0  0  0
  8  2  1  0  0  0  0
  2  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
Download

3D MOL for NP0263274 (6-ethenyl-2,2,6-trimethyloxan-3-ol)

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.0578    2.1405   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    0.8902   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -0.1048    0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2272   -0.6431    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795   -1.3056   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -1.9255   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.9100   -0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6884   -1.3717    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    0.3902    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.7607    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    1.4675   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    0.3999    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    2.3958    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    2.8472   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.5587   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    0.2186    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -1.4112    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.1487    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -0.9364   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -2.0331   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.9177   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -2.0021    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -0.8452   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -2.1327   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    0.0249    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    0.6683    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    1.7888    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.2605   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    1.3927   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    2.4830   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  1  0
  9 12  1  0
 12  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  2  1  6
  2  1  2  3
  7  9  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  2 15  1  0
  1 13  1  0
  1 14  1  0
M  END
Download

3D SDF for NP0263274 (6-ethenyl-2,2,6-trimethyloxan-3-ol)


  Mrv0541 02241218192D          

 12 12  0  0  0  0            999 V2000
   14.8795   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8795   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4547   -0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295   -0.9451    0.0000 C   0  0  0  0  0  0  0  0  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
  3  7  1  0  0  0  0
  8  2  1  0  0  0  0
  2  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC(C)(CCC1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3

> <INCHI_KEY>
BCTBAGTXFYWYMW-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.26380759546959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethenyl-2,2,6-trimethyloxan-3-ol

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.6687572143333338

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004275392301214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2343299434074497

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethenyl-2,2,6-trimethyloxan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0263274 (6-ethenyl-2,2,6-trimethyloxan-3-ol)

Download
PDB for NP0263274 (6-ethenyl-2,2,6-trimethyloxan-3-ol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      27.775  -0.660   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      26.441  -1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.441  -2.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.775  -3.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.109  -2.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.109  -1.430   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      25.108  -3.740   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.108  -0.660   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.442  -0.660   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.442   0.880   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.715  -1.781   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.068  -1.764   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    3    8    1   12                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    9   11                                             
CONECT    7    3                                                            
CONECT    8    2                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0263274 (6-ethenyl-2,2,6-trimethyloxan-3-ol)
Download
SMILES for NP0263274 (6-ethenyl-2,2,6-trimethyloxan-3-ol)
CC1(C)OC(C)(CCC1O)C=C
Download
INCHI for NP0263274 (6-ethenyl-2,2,6-trimethyloxan-3-ol)
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3
Download
View in JSmol
Synonyms
ValueSource
2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran-3-olHMDB
2,6,6-Trimethyl-2-vinyl-5-hydroxytetrahydropyranHMDB
3-Hydroxy-2,2,6-trimethyl-6-vinyltetrahydropyranHMDB
6-Ethenyl-3,4,5,6-tetrahydro-2,2,6-trimethyl-2H-pyran-3-olHMDB
6-Ethenyl-tetrahydro-2,2,6-trimethyl-2H-pyran-3-olHMDB
6-Ethenyltetrahydro-2,2,6-trimethyl-2H-pyran-3-olHMDB
Linalool 3,7-oxideHMDB
Linalool oxide pyranosideHMDB
Tetrahydro-2,2,6-trimethyl-6-vinyl-2H-pyran-3-olHMDB
Chemical FormulaC10H18O2
Average Mass170.2487 Da
Monoisotopic Mass170.13068 Da
IUPAC Name6-ethenyl-2,2,6-trimethyloxan-3-ol
Traditional Name6-ethenyl-2,2,6-trimethyloxan-3-ol
CAS Registry NumberNot Available
SMILES
CC1(C)OC(C)(CCC1O)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3
InChI KeyBCTBAGTXFYWYMW-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
Tanacetum vulgareLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxanes  
Sub ClassNot Available
Direct ParentOxanes  
Alternative Parents
Substituents
  • Oxane
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP1.68ALOGPS
logP1.67ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.04 m³·mol⁻¹ChemAxon
Polarizability19.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035365  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014038  
KNApSAcK IDC00010325  
Chemspider ID24591  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26396  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]