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Showing NP-Card for 1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde (NP0157747)

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Record Information
Version2.0
Created at2022-09-02 15:11:54 UTC
Updated at2022-09-02 15:11:54 UTC
NP-MRD IDNP0157747
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde
DescriptionPhotocitral B belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde is found in Diplotaenia cachrydifolia and Pelargonium citronellum. Based on a literature review very few articles have been published on Photocitral B.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0157747 (1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde)


  Mrv1652309022217112D          

 11 12  0  0  0  0            999 V2000
   -0.6905   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.9528    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0157747 (1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.1162   -0.3468    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    0.4721   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    1.8741   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.4939    1.2567 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1770   -0.9384    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -1.5333    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.2682   -0.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5029   -0.2985   -2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    0.6761    0.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4045    0.0201    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.2902    1.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.7760    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    0.3205   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -1.1487   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    2.6427    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    2.1058   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    1.9628   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    1.2489    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.3968    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -1.1018    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.0736    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -2.1957    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -1.1277   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -0.5070   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    0.6448   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.6939   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.7335    0.0033 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
  7  2  1  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  6
 10 27  1  0
M  END
Download

3D SDF for NP0157747 (1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde)


  Mrv1652309022217112D          

 11 12  0  0  0  0            999 V2000
   -0.6905   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.9528    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0157747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CCC1(C)C2C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(7)6-11/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
AGTSNXAZDKAPHU-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.073726349525902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
1.839828547333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.31842586910312

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039994303742976

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.5123

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0157747 (1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde)

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PDB for NP0157747 (1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.289  -0.586   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.145   0.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.289   1.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.761   1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.225   1.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.225  -0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.761  -0.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.285  -2.266   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.072   0.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.612   0.445   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.382   1.778   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0157747 (1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde)
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SMILES for NP0157747 (1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde)
CC1(C)C2CCC1(C)C2C=O
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INCHI for NP0157747 (1,6,6-trimethylbicyclo[2.1.1]hexane-5-carbaldehyde)
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(7)6-11/h6-8H,4-5H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1(C)C2CCC1(C)C2C=O
InChI Identifier
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(7)6-11/h6-8H,4-5H2,1-3H3
InChI KeyAGTSNXAZDKAPHU-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
Diplotaenia cachrydifoliaLOTUS Database
Pelargonium citronellumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganic oxides  
Sub ClassNot Available
Direct ParentOrganic oxides  
Alternative Parents
Substituents
  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID261474  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound296248  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]