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Showing NP-Card for Epoxycampholenic aldehyde (NP0335598)

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Record Information
Version2.0
Created at2024-09-11 02:21:00 UTC
Updated at2024-09-11 02:21:01 UTC
NP-MRD IDNP0335598
Secondary Accession NumbersNone
Natural Product Identification
Common NameEpoxycampholenic aldehyde
Description Based on a literature review very few articles have been published on Epoxycampholenic aldehyde.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335598 (Epoxycampholenic aldehyde)


  Mrv2104 05262304532D          

 12 13  0  0  0  0            999 V2000
    2.0560    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0335598 (Epoxycampholenic aldehyde)

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3D SDF for NP0335598 (Epoxycampholenic aldehyde)

  Mrv2104 05262304532D          

 12 13  0  0  0  0            999 V2000
    2.0560    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12OC1CC(CC=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3

> <INCHI_KEY>
OSNRGQATWCHICL-UHFFFAOYNA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.73428201779287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde

> <JCHEM_LOGP>
1.199204852

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.549290154804826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.227628027132521

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
45.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335598 (Epoxycampholenic aldehyde)
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PDB for NP0335598 (Epoxycampholenic aldehyde)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       3.838   4.217   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.878   4.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.413   4.378   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.949   2.201   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.719   0.867   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.504   0.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.409   2.201   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.040   1.431   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.504   3.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.040   2.971   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.259   0.867   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.294   2.201   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    7                                                       
CONECT    5    4   11                                                       
CONECT    6    7    8                                                       
CONECT    7    4    6    9                                                  
CONECT    8    6   10   12                                                  
CONECT    9    1    2    7   10                                             
CONECT   10    3    8    9   12                                             
CONECT   11    5                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0335598 (Epoxycampholenic aldehyde)
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SMILES for NP0335598 (Epoxycampholenic aldehyde)
CC12OC1CC(CC=O)C2(C)C
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INCHI for NP0335598 (Epoxycampholenic aldehyde)
InChI=1/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O2
Average Mass168.2360 Da
Monoisotopic Mass168.11503 Da
IUPAC Name2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde
Traditional Name2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde
CAS Registry NumberNot Available
SMILES
CC12OC1CC(CC=O)C2(C)C
InChI Identifier
InChI=1/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3
InChI KeyOSNRGQATWCHICL-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
logP1.2ChemAxon
pKa (Strongest Acidic)17.55ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.92 m³·mol⁻¹ChemAxon
Polarizability18.73 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 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References