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Showing NP-Card for (4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde (NP0282425)

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Record Information
Version2.0
Created at2022-09-09 09:15:00 UTC
Updated at2022-09-09 09:15:00 UTC
NP-MRD IDNP0282425
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde
Description(4S)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. (4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde is found in Iris germanica. Based on a literature review very few articles have been published on (4S)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0282425 ((4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde)


  Mrv1652309092211152D          

 11 11  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for NP0282425 ((4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde)

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3D SDF for NP0282425 ((4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde)

  Mrv1652309092211152D          

 11 11  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCC(C=O)=CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8-4-5-9(7-11)6-10(8,2)3/h6-8H,4-5H2,1-3H3/t8-/m0/s1

> <INCHI_KEY>
ANWGQUDDFBXFAP-QMMMGPOBSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.030462723932246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde

> <JCHEM_LOGP>
2.4560132643333343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.469497813013096

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.3687

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0282425 ((4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde)
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PDB for NP0282425 ((4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0282425 ((4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde)
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SMILES for NP0282425 ((4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde)
C[C@H]1CCC(C=O)=CC1(C)C
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INCHI for NP0282425 ((4s)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde)
InChI=1S/C10H16O/c1-8-4-5-9(7-11)6-10(8,2)3/h6-8H,4-5H2,1-3H3/t8-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC Name(4S)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde
Traditional Name(4S)-3,3,4-trimethylcyclohex-1-ene-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
C[C@H]1CCC(C=O)=CC1(C)C
InChI Identifier
InChI=1S/C10H16O/c1-8-4-5-9(7-11)6-10(8,2)3/h6-8H,4-5H2,1-3H3/t8-/m0/s1
InChI KeyANWGQUDDFBXFAP-QMMMGPOBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Iris germanicaLOTUS 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 homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.46ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.37 m³·mol⁻¹ChemAxon
Polarizability18.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 Compound163040247  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]