NP-MRD: Showing NP-Card for 5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one (NP0163612)

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Record Information

Version

2.0

Created at

2022-09-02 22:18:21 UTC

Updated at

2022-09-02 22:18:21 UTC

NP-MRD ID

NP0163612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one

Description

5-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-2,3-dihydro-1H-isoindol-1-one belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on 5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-2,3-dihydro-1H-isoindol-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200182D          

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M  END

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M  END


  Mrv1652309032200182D          

 39 41  0  0  0  0            999 V2000
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    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    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  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 32 39  2  0  0  0  0
  3 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(N2C(C)C3=C(C2=O)C(OC)=C(C)C(OCC=C(C)CCC=C(C)C)=C3)C(OCC=C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H43NO5/c1-21(2)11-10-12-23(5)16-18-38-29-20-27-25(7)34(33(35)31(27)32(37-9)24(29)6)28-14-13-26(36-8)19-30(28)39-17-15-22(3)4/h11,13-16,19-20,25H,10,12,17-18H2,1-9H3

> <INCHI_KEY>
HKXBQPCKPGEUKH-UHFFFAOYSA-N

> <FORMULA>
C33H43NO5

> <MOLECULAR_WEIGHT>
533.709

> <EXACT_MASS>
533.314123489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.68536216195785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-2,3-dihydro-1H-isoindol-1-one

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
7.361941797333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.18046346409161

> <JCHEM_PKA_STRONGEST_BASIC>
-2.941450628774553

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
160.6138

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3H-isoindol-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.103  -2.637   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.333  -1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.744  -4.013   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.533   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.713  -3.970   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.483  -5.304   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.023  -5.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.793  -6.638   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.023  -7.971   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.333  -6.638   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   27                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   13   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   10   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   11    7   31                                                  
CONECT   31   30                                                            
CONECT   32    6   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   32    3                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₃NO₅

Average Mass

533.7090 Da

Monoisotopic Mass

533.31412 Da

IUPAC Name

5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-2,3-dihydro-1H-isoindol-1-one

Traditional Name

5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3H-isoindol-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(N2C(C)C3=C(C2=O)C(OC)=C(C)C(OCC=C(C)CCC=C(C)C)=C3)C(OCC=C(C)C)=C1

InChI Identifier

InChI=1S/C33H43NO5/c1-21(2)11-10-12-23(5)16-18-38-29-20-27-25(7)34(33(35)31(27)32(37-9)24(29)6)28-14-13-26(36-8)19-30(28)39-17-15-22(3)4/h11,13-16,19-20,25H,10,12,17-18H2,1-9H3

InChI Key

HKXBQPCKPGEUKH-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Isoindolone
Monoterpenoid
Methoxyaniline
Isoindole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Ether
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen 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	6.95	ALOGPS
logP	7.36	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.23 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	160.61 m³·mol⁻¹	ChemAxon
Polarizability	63.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72670989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one (NP0163612)

MOL for NP0163612 (5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one)

3D MOL for NP0163612 (5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one)

3D SDF for NP0163612 (5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one)

3D-SDF for NP0163612 (5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one)

PDB for NP0163612 (5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one)

3D PDB for NP0163612 (5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one)

SMILES for NP0163612 (5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one)

INCHI for NP0163612 (5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one)

Structure for NP0163612 (5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one)

3D Structure for NP0163612 (5-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7-methoxy-2-{4-methoxy-2-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,6-dimethyl-3h-isoindol-1-one)