NP-MRD: Showing NP-Card for 5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole (NP0329225)

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Record Information

Version

2.0

Created at

2022-09-12 13:25:35 UTC

Updated at

2022-09-12 13:25:35 UTC

NP-MRD ID

NP0329225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole

Description

5-(4-Methoxyphenyl)-6,7-dimethyl-2H,5H,6H-naphtho[2,3-d][1,3]dioxole belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. 5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole is found in Pycnanthus angolensis. 5-(4-Methoxyphenyl)-6,7-dimethyl-2H,5H,6H-naphtho[2,3-d][1,3]dioxole is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    5.5525   -1.5954   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -1.3343    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -0.7770    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -0.5587    1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080    0.0056    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    0.3584    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    0.9649    0.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2999   -0.1255    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -1.2386    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -2.2901    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589   -2.2302    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -1.1385   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -0.0654   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    1.0866   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    2.1057   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    3.2808   -2.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376    2.1214   -0.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5004    3.4291    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -3.4027    0.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -4.0717    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -3.4981    1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.1459   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.4119   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -2.1531   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067   -2.2639   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656   -0.6894   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.8322    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    0.1389    2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    1.3344    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -1.3009    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -1.0538   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    1.1323   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    3.9316   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    3.8729   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    2.9375   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    2.2189   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    3.4731    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    3.4264    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    4.2653   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -5.1469    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -3.9017    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.4197   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.5691   -1.7071 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
  5  6  2  0
  6 22  1  0
 22 23  2  0
  6  7  1  0
  7 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10 21  1  0
 21 20  1  0
 20 19  1  0
 10  9  1  0
  9  8  2  0
 23  3  1  0
  8  7  1  0
  8 13  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 22 42  1  0
 23 43  1  0
  7 29  1  1
 17 36  1  6
 18 37  1  0
 18 38  1  0
 18 39  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 14 32  1  0
 12 31  1  0
 20 40  1  0
 20 41  1  0
  9 30  1  0
M  END


  Mrv1533004261513562D          

 23 26  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000   -1.6500    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  9 22  1  0  0  0  0
 14 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1C(C)C(C)=CC2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O3/c1-12-8-15-9-18-19(23-11-22-18)10-17(15)20(13(12)2)14-4-6-16(21-3)7-5-14/h4-10,13,20H,11H2,1-3H3

> <INCHI_KEY>
RCDLIZSJGIZQHG-UHFFFAOYSA-N

> <FORMULA>
C20H20O3

> <MOLECULAR_WEIGHT>
308.377

> <EXACT_MASS>
308.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.46305564653428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-methoxyphenyl)-6,7-dimethyl-2H,5H,6H-naphtho[2,3-d][1,3]dioxole

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.563044004333334

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4774876532966195

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
90.3611

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-methoxyphenyl)-6,7-dimethyl-2H,5H,6H-naphtho[2,3-d][1,3]dioxole

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   22                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21    9   14                                                  
CONECT   23   12                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₃

Average Mass

308.3770 Da

Monoisotopic Mass

308.14124 Da

IUPAC Name

5-(4-methoxyphenyl)-6,7-dimethyl-2H,5H,6H-naphtho[2,3-d][1,3]dioxole

Traditional Name

5-(4-methoxyphenyl)-6,7-dimethyl-2H,5H,6H-naphtho[2,3-d][1,3]dioxole

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1C(C)C(C)=CC2=CC3=C(OCO3)C=C12

InChI Identifier

InChI=1S/C20H20O3/c1-12-8-15-9-18-19(23-11-22-18)10-17(15)20(13(12)2)14-4-6-16(21-3)7-5-14/h4-10,13,20H,11H2,1-3H3

InChI Key

RCDLIZSJGIZQHG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pycnanthus angolensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Naphthalene
Benzodioxole
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.54	ALOGPS
logP	4.56	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.36 m³·mol⁻¹	ChemAxon
Polarizability	34.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole (NP0329225)

MOL for NP0329225 (5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole)

3D MOL for NP0329225 (5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole)

3D SDF for NP0329225 (5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole)

3D-SDF for NP0329225 (5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole)

PDB for NP0329225 (5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole)

3D PDB for NP0329225 (5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole)

SMILES for NP0329225 (5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole)

INCHI for NP0329225 (5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole)

Structure for NP0329225 (5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole)

3D Structure for NP0329225 (5-(4-methoxyphenyl)-6,7-dimethyl-2h,5h,6h-naphtho[2,3-d][1,3]dioxole)