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Showing NP-Card for 4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde (NP0234216)

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Record Information
Version2.0
Created at2022-09-06 16:07:22 UTC
Updated at2022-09-06 16:07:23 UTC
NP-MRD IDNP0234216
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde
Description4-(Methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde is found in Valeriana jatamansi. Based on a literature review very few articles have been published on 4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0234216 (4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde)


  Mrv1652309062218072D          

 14 15  0  0  0  0            999 V2000
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
Download

3D MOL for NP0234216 (4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde)

     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6914   -0.9315   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.5477   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.3666    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.8095    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    2.1673    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    2.5739    0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    1.8075    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    0.4304    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.6487    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -0.5639    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    0.5994    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -1.7897    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -1.4270    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -0.0577    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -1.7348   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.0451   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -1.1481    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.0570    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    1.2659   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    2.9150    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    2.1718    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -1.4056    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -2.7895    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -2.0751    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  7 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for NP0234216 (4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde)


  Mrv1652309062218072D          

 14 15  0  0  0  0            999 V2000
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1=COC=C2C(C=O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3/c1-13-5-9-6-14-7-11-8(4-12)2-3-10(9)11/h2-4,6-7H,5H2,1H3

> <INCHI_KEY>
KZNWWOXBZGCGSK-UHFFFAOYSA-N

> <FORMULA>
C11H10O3

> <MOLECULAR_WEIGHT>
190.198

> <EXACT_MASS>
190.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.602590935802382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde

> <JCHEM_LOGP>
1.691247174

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8634066558222595

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
53.1727

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0234216 (4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde)

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PDB for NP0234216 (4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde)
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       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0234216 (4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde)
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SMILES for NP0234216 (4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde)
COCC1=COC=C2C(C=O)=CC=C12
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INCHI for NP0234216 (4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde)
InChI=1S/C11H10O3/c1-13-5-9-6-14-7-11-8(4-12)2-3-10(9)11/h2-4,6-7H,5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H10O3
Average Mass190.1980 Da
Monoisotopic Mass190.06299 Da
IUPAC Name4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde
Traditional Name4-(methoxymethyl)cyclopenta[c]pyran-7-carbaldehyde
CAS Registry NumberNot Available
SMILES
COCC1=COC=C2C(C=O)=CC=C12
InChI Identifier
InChI=1S/C11H10O3/c1-13-5-9-6-14-7-11-8(4-12)2-3-10(9)11/h2-4,6-7H,5H2,1H3
InChI KeyKZNWWOXBZGCGSK-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
Valeriana jatamansiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl-aldehydes  
Alternative Parents
Substituents
  • Aryl-aldehyde
    • 

  • Heteroaromatic compound
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.69ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.17 m³·mol⁻¹ChemAxon
Polarizability19.6 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 ID19645499  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20807450  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]