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Showing NP-Card for 6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2h-1,3-benzodioxole (NP0184789)

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Record Information
Version2.0
Created at2022-09-04 00:00:42 UTC
Updated at2022-09-04 00:00:42 UTC
NP-MRD IDNP0184789
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2h-1,3-benzodioxole
Description6-{2-[2,6-Dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 6-{2-[2,6-Dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0184789 (6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2h-1,3-benzodioxole)


  Mrv1533004191517322D          

 28 30  0  0  0  0            999 V2000
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  2  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
 10 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
Download

3D MOL for NP0184789 (6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2h-1,3-benzodioxole)

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3D SDF for NP0184789 (6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2h-1,3-benzodioxole)

  Mrv1533004191517322D          

 28 30  0  0  0  0            999 V2000
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  2  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
 10 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OCOC2=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3

> <INCHI_KEY>
KMIKEENHZISTPD-UHFFFAOYSA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.444

> <EXACT_MASS>
386.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.95156794882221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.494074301

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193346117740365

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
105.7514

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0184789 (6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2h-1,3-benzodioxole)
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PDB for NP0184789 (6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2h-1,3-benzodioxole)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.259  15.163   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.925   6.693   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

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3D PDB for NP0184789 (6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2h-1,3-benzodioxole)
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SMILES for NP0184789 (6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2h-1,3-benzodioxole)
COC1=C2OCOC2=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=C1
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INCHI for NP0184789 (6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2h-1,3-benzodioxole)
InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H26O6
Average Mass386.4440 Da
Monoisotopic Mass386.17294 Da
IUPAC Name6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole
Traditional Name6-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-4-methoxy-2H-1,3-benzodioxole
CAS Registry NumberNot Available
SMILES
COC1=C2OCOC2=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=C1
InChI Identifier
InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3
InChI KeyKMIKEENHZISTPD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassMethoxybenzenes  
Direct ParentDimethoxybenzenes  
Alternative Parents
Substituents
  • M-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Benzodioxole
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • 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
logP4.48ALOGPS
logP4.49ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity105.75 m³·mol⁻¹ChemAxon
Polarizability40.95 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound14464323  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]