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Showing NP-Card for 6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0³,⁷]tetradeca-6,9-diene (NP0222466)

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Record Information
Version2.0
Created at2022-09-06 00:18:36 UTC
Updated at2022-09-06 00:18:37 UTC
NP-MRD IDNP0222466
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0³,⁷]tetradeca-6,9-diene
Description3,10,14-Trimethyl-6-(propan-2-yl)tricyclo[9.3.0.0³,⁷]Tetradeca-6,9-diene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Based on a literature review very few articles have been published on 3,10,14-trimethyl-6-(propan-2-yl)tricyclo[9.3.0.0³,⁷]Tetradeca-6,9-diene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0222466 (6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0³,⁷]tetradeca-6,9-diene)


  Mrv1652309062202182D          

 20 22  0  0  0  0            999 V2000
    2.2005    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
Download

3D MOL for NP0222466 (6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0³,⁷]tetradeca-6,9-diene)

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3D SDF for NP0222466 (6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0³,⁷]tetradeca-6,9-diene)

  Mrv1652309062202182D          

 20 22  0  0  0  0            999 V2000
    2.2005    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222466

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C2CC=C(C)C3CCC(C)C3CC2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h7,13,15,17-18H,6,8-12H2,1-5H3

> <INCHI_KEY>
MYDLOFPLBYJMQD-UHFFFAOYSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.88545453367266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,10,14-trimethyl-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-6,9-diene

> <JCHEM_LOGP>
5.704186612999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
89.30389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0^{3,7}]tetradeca-6,9-diene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0222466 (6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0³,⁷]tetradeca-6,9-diene)
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PDB for NP0222466 (6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0³,⁷]tetradeca-6,9-diene)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.108   2.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.197   1.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.619   1.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.042   1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.632  -0.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.167  -0.298   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.167   0.873   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.681   0.593   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.653   2.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.526  -1.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.213  -2.600   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.042  -1.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.801  -3.121   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.619  -2.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.197  -1.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.026  -2.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.146  -4.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.713  -1.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.072  -0.298   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.607  -0.177   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    2   15                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0222466 (6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0³,⁷]tetradeca-6,9-diene)
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SMILES for NP0222466 (6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0³,⁷]tetradeca-6,9-diene)
CC(C)C1=C2CC=C(C)C3CCC(C)C3CC2(C)CC1
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INCHI for NP0222466 (6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0³,⁷]tetradeca-6,9-diene)
InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h7,13,15,17-18H,6,8-12H2,1-5H3
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SynonymsNot Available
Chemical FormulaC20H32
Average Mass272.4760 Da
Monoisotopic Mass272.25040 Da
IUPAC Name3,10,14-trimethyl-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-6,9-diene
Traditional Name6-isopropyl-3,10,14-trimethyltricyclo[9.3.0.0^{3,7}]tetradeca-6,9-diene
CAS Registry NumberNot Available
SMILES
CC(C)C1=C2CC=C(C)C3CCC(C)C3CC2(C)CC1
InChI Identifier
InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h7,13,15,17-18H,6,8-12H2,1-5H3
InChI KeyMYDLOFPLBYJMQD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassBranched unsaturated hydrocarbons  
Direct ParentBranched unsaturated hydrocarbons  
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
    • 

  • Polycyclic hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • 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
logP5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity89.3 m³·mol⁻¹ChemAxon
Polarizability34.89 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound139583500  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]