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Showing NP-Card for Myrtenyl methyl ether (NP0046817)

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Record Information
Version2.0
Created at2022-03-17 20:30:00 UTC
Updated at2022-03-17 20:30:00 UTC
NP-MRD IDNP0046817
Secondary Accession NumbersNone
Natural Product Identification
Common NameMyrtenyl methyl ether
DescriptionMyrtenyl methyl ether belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Myrtenyl methyl ether is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046817 (Myrtenyl methyl ether)


  Mrv1533007131513432D          

 12 13  0  0  0  0            999 V2000
    0.2520   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
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3D MOL for NP0046817 (Myrtenyl methyl ether)

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3D SDF for NP0046817 (Myrtenyl methyl ether)

  Mrv1533007131513432D          

 12 13  0  0  0  0            999 V2000
    0.2520   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1=CCC2CC1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-11(2)9-5-4-8(7-12-3)10(11)6-9/h4,9-10H,5-7H2,1-3H3

> <INCHI_KEY>
GMYAZJHVKQKHSD-UHFFFAOYSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.24226101355127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
2.1640167933333334

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.130100063219027

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
51.248200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046817 (Myrtenyl methyl ether)
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PDB for NP0046817 (Myrtenyl methyl ether)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       0.470  -0.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.479   1.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.061   4.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.734   0.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.959  -1.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.301   0.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.746   2.956   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.970   1.626   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.419  -1.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.430   1.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.654   0.302   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.286   2.950   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    9   10                                                       
CONECT    7    8   12                                                       
CONECT    8    4    7   10                                                  
CONECT    9    5    6   11                                                  
CONECT   10    6    8   11                                                  
CONECT   11    1    2    9   10                                             
CONECT   12    3    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0046817 (Myrtenyl methyl ether)
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SMILES for NP0046817 (Myrtenyl methyl ether)
COCC1=CCC2CC1C2(C)C
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INCHI for NP0046817 (Myrtenyl methyl ether)
InChI=1S/C11H18O/c1-11(2)9-5-4-8(7-12-3)10(11)6-9/h4,9-10H,5-7H2,1-3H3
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SynonymsNot Available
Chemical FormulaC11H18O
Average Mass166.2640 Da
Monoisotopic Mass166.13577 Da
IUPAC Name2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
Traditional Name2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CAS Registry NumberNot Available
SMILES
COCC1=CCC2CC1C2(C)C
InChI Identifier
InChI=1S/C11H18O/c1-11(2)9-5-4-8(7-12-3)10(11)6-9/h4,9-10H,5-7H2,1-3H3
InChI KeyGMYAZJHVKQKHSD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Hyssopus officinalis L.FooDB
Mentha aquaticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Pinane monoterpenoid
    • 

  • Bicyclic monoterpenoid
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP3.8ALOGPS
logP2.16ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.25 m³·mol⁻¹ChemAxon
Polarizability20.24 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 IDFDB006034  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15775107  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available