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Showing NP-Card for 7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol (NP0315577)

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Record Information
Version2.0
Created at2022-09-11 14:16:47 UTC
Updated at2022-09-11 14:16:47 UTC
NP-MRD IDNP0315577
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol
Description7-Methoxy-6-methyl-2H-1,3-benzodioxol-4-ol belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol is found in Derris laxiflora. 7-Methoxy-6-methyl-2H-1,3-benzodioxol-4-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0315577 (7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol)


  Mrv1533004161508192D          

 13 14  0  0  0  0            999 V2000
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   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
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   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
    3.2789   -1.2375    0.0000 O   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 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 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
Download

3D MOL for NP0315577 (7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol)

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4037   -1.7285   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -1.0689   -0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -0.2667   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    1.0749   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    1.6935   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    1.8388    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    1.2776    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    2.0409    1.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.0711    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -0.8499   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -2.1614   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -2.0220   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -0.9203    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -2.1820   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -1.0049    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -2.5850    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    2.4677   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.9400   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    2.1499    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    2.9013    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    3.0281    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836   -2.9139    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.6381   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  3  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
 12 22  1  0
 12 23  1  0
M  END
Download

3D SDF for NP0315577 (7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol)


  Mrv1533004161508192D          

 13 14  0  0  0  0            999 V2000
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   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
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   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
    3.2789   -1.2375    0.0000 O   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 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 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0315577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C=C(O)C2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-5-3-6(10)8-9(7(5)11-2)13-4-12-8/h3,10H,4H2,1-2H3

> <INCHI_KEY>
ATGHTRRCJPLMNQ-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.175

> <EXACT_MASS>
182.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.92671564180108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-6-methyl-2H-1,3-benzodioxol-4-ol

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.6486640856666663

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.409100794741454

> <JCHEM_PKA_STRONGEST_BASIC>
-4.549436364124494

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
45.3102

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-6-methyl-2H-1,3-benzodioxol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0315577 (7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol)

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PDB for NP0315577 (7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   13  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   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    3    9                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0315577 (7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol)
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SMILES for NP0315577 (7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol)
COC1=C(C)C=C(O)C2=C1OCO2
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INCHI for NP0315577 (7-methoxy-6-methyl-2h-1,3-benzodioxol-4-ol)
InChI=1S/C9H10O4/c1-5-3-6(10)8-9(7(5)11-2)13-4-12-8/h3,10H,4H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H10O4
Average Mass182.1750 Da
Monoisotopic Mass182.05791 Da
IUPAC Name7-methoxy-6-methyl-2H-1,3-benzodioxol-4-ol
Traditional Name7-methoxy-6-methyl-2H-1,3-benzodioxol-4-ol
CAS Registry NumberNot Available
SMILES
COC1=C(C)C=C(O)C2=C1OCO2
InChI Identifier
InChI=1S/C9H10O4/c1-5-3-6(10)8-9(7(5)11-2)13-4-12-8/h3,10H,4H2,1-2H3
InChI KeyATGHTRRCJPLMNQ-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
Derris laxifloraLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzodioxoles  
Sub ClassNot Available
Direct ParentBenzodioxoles  
Alternative Parents
Substituents
  • Benzodioxole
    • 

  • Anisole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP1.27ALOGPS
logP1.65ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.41ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.31 m³·mol⁻¹ChemAxon
Polarizability17.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 Compound25157270  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]