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Showing NP-Card for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate (NP0334265)

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Record Information
Version2.0
Created at2024-09-09 22:54:13 UTC
Updated at2024-09-09 22:54:13 UTC
NP-MRD IDNP0334265
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate
DescriptionFlavouring compound [Flavornet]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334265 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)


  Mrv2104 05252301262D          

 19 21  0  0  0  0            999 V2000
    0.3595    1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -1.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
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3D MOL for NP0334265 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

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3D SDF for NP0334265 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

  Mrv2104 05252301262D          

 19 21  0  0  0  0            999 V2000
    0.3595    1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -1.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CCC1(C)C(C2)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3

> <INCHI_KEY>
FLOISDYCXINJOB-UHFFFAOYNA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.361

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.82718114293805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate

> <JCHEM_LOGP>
4.4847577329999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.899314360738902

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.13629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334265 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)
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PDB for NP0334265 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       0.671   2.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.683  -1.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.852  -2.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.089   3.662   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.180   2.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.602   3.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.784   1.087   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.206   1.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.228   1.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.228  -0.395   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.896   1.145   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.298   0.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.562   1.915   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.896  -0.395   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.902  -0.803   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.947   0.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.562  -1.165   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.993  -1.890   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.328  -1.228   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   10   13                                                       
CONECT   10    9   17                                                       
CONECT   11   13   14                                                       
CONECT   12    7    8   15                                                  
CONECT   13    9   11   16                                                  
CONECT   14   11   17   19                                                  
CONECT   15   12   18   19                                                  
CONECT   16    1    2   13   17                                             
CONECT   17    3   10   14   16                                             
CONECT   18   15                                                            
CONECT   19   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0334265 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)
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SMILES for NP0334265 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)
CC1(C)C2CCC1(C)C(C2)OC(=O)C1=CC=CC=C1
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INCHI for NP0334265 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)
InChI=1/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3
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SynonymsNot Available
Chemical FormulaC17H22O2
Average Mass258.3610 Da
Monoisotopic Mass258.16198 Da
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate
Traditional Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate
CAS Registry NumberNot Available
SMILES
CC1(C)C2CCC1(C)C(C2)OC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3
InChI KeyFLOISDYCXINJOB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP4.48ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.14 m³·mol⁻¹ChemAxon
Polarizability29.83 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available